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[ CAS No. 2927-71-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2927-71-1
Chemical Structure| 2927-71-1
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Product Details of [ 2927-71-1 ]

CAS No. :2927-71-1 MDL No. :MFCD00233551
Formula : C4HCl2FN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WHPFEQUEHBULBW-UHFFFAOYSA-N
M.W : 166.97 Pubchem ID :250705
Synonyms :

Calculated chemistry of [ 2927-71-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.01
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.281 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.655 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.117 mg/ml ; 0.000698 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 2927-71-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2927-71-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 2927-71-1 ]

[ 2927-71-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 124-41-4 ]
  • [ 2927-71-1 ]
  • [ 37554-70-4 ]
YieldReaction ConditionsOperation in experiment
75% In methanol; at 0 - 20℃; for 12.0h; 2-Chloro-5-fluoro-4-methoxypyrimidine; To a stirred solution of 2,4-dichloro-5-fluoropyrimidine (30.0 g, 180.7 mmol) in MeOH (200 ml) cooled to 0 C was slowly added NaOMe (19.5 g, 361.4 mmol). The mixture was stirred at room temperature for 12 h. At the end of the reaction, the solvent was removed by evaporation. The residue was partitioned between CH2Cl2 (200 ml) and H2O (200 ml). The CH2Cl2 layer was washed with brine (200 ml), dried over Na2SO4 and concentrated in vacuo to give 22.0 g (75% yield) of the product as a white solid.
7.38% In tetrahydrofuran; at -10 - 20℃; Preparation of compound 55a: 2-chloro-5-fluoro-4-methoxypyrimidine2,4-Dichloro-5-fluoropyrimidine (515 mg, 3.08 mmol) was weighed into a 150 mL RBF, and was suspended in THF (5.0 mL). The stirring suspension was cooled to -10 C. NaOMe (250 mg, 4.63 mmol) was added in one portion at -10 C. An additional 0.5 eq of NaOMe were added and the suspension was stirred at RT for 21 h. The suspension was diluted with MeOH, and the the solvents were removed in vacuo. The crude material was purified by flash chromatography (eluting with 100%o DCM) to give 2-chloro-5- fluoro-4-methoxypyrimidine (37 mg, 0.228 mmol, 7.38 %> ) as an amorphous white solid. MS (ESI, pos. ion) m/z: 162.9 (M+l). .H NMR (400 MHz, DMSO-d6) delta ppm 8.60 (d, J=2.7 Hz, 1 H), 4.04 (s, 3 H).
  • 2
  • [ 398491-61-7 ]
  • [ 2927-71-1 ]
  • [ 1046788-00-4 ]
YieldReaction ConditionsOperation in experiment
50% Intermediate BKiQ: tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1 H)-carboxylate.; To a solution of BKi) (8.01 g, 31.7 mmol) and 2,4-dichloro-5-fluoro pyrimidine (5.30 g,31.7 mmol) in DMSO (40 mL) was added potassium dihygrogenphosphate (4.32 g, 31.7 mmol) followed by H3PO4 (0.62 g, 6.4 mmol). The reaction was placed in a 95 0C oil bath and heated for 2Oh. The crude reaction was cooled to room temperature then poured into ice cold NaHCO3 (sat, 100 mL) followed by addition of EtOAC (75 mL). The resulting mixture was filtered to give the desired compound BKN) as a white solid (6.1 g,50%). 1H NMR (300 MHz, DMSO-J6) delta ppm 1.35- 1.50 (m, 9 H), 1.56- 1.65 (m, 6 H),4.37- 4.64 (m, 2 H), 8.09- 8.42 (m, 1 H), 10.70 (br. s., 1 H), 12.53 (br. s., 1 H). Mass spectrum: Calcd for C16H2ICIFN6O2 (M+H): 383. Found 383.
  • 3
  • [ 4138-26-5 ]
  • [ 2927-71-1 ]
  • [ 1192711-54-8 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20℃; for 20h;Product distribution / selectivity; A mixture of 2,4-dichloro-5-fluoropyrimidine (167 mg, 1.00 mmol), <strong>[4138-26-5]nipecotamide</strong> (128 mg, 1.00 mmol) and DIEA (0.350 mL, 2.01 mmol) in CH3CN (4 mL) was stirred at room temperature for 20 h. It was concentrated in vacuo. The residue was dissolved in nBuOH (4 mL). 2 mL of the nBuOH solution was taken, to which 6-aminoindazole (100 mg, 0.75 mmol) was added. The solution was stirred at 116 0C for 6 h. nBuOH was removed in vacuo. The residue was purified by HPLC to give the titled compound (63 mg). MS 356.3 (M+H); UV 206.8, 249.8, 276.8, 291.8 nm.
  • 4
  • [ 149423-70-1 ]
  • [ 2927-71-1 ]
  • [ 1192712-34-7 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20.0℃; for 20.0h; To a mixture of 2,4-dichloro-5-fluoropyrimidine (226 mg, 1.35 mmol) and benzyl (ls,4s)-4-aminocyclohexylcarbamate (335 mg, 1.35 mmol) in CH3CN (6 mL), DIEA (0.600 mL, 3.45 mmol) was added. The mixture was stirred at room temperature for 20 h. Water and EtOAc were added. The organic phase was separated, washed with IN HCl, dried over Na2SO4, concentrated in vacuo to give benzyl (ls,4s)-4-(2-chloro-5-fluoropyrimidin-4- ylamino)cyclohexylcarbamate (511 mg).
  • 5
  • [ 67-56-1 ]
  • [ 2927-71-1 ]
  • [ 37554-70-4 ]
YieldReaction ConditionsOperation in experiment
81% With sodium; at 20℃; Sodium (0.45 g, 19.6 mmol) was added in portions to methanol (20 mL). Once all the sodium had reacted, a solution of 2,4-dichloro-5-fluoropyrimidine (Preparation 15a, 3.25 g, 19.5 mmol) in methanol (10 mL) was added and the mixture was stirred at ambient temperature overnight. The mixture was diluted with water and extracted with diethyl ether. The organic layer was washed with water, brine, dried (MgS04), filtered and the solvent was removed under reduced pressure to give the title compound (81%) as an orange solid, which was used without further purification.LRMS (m/z): 163 (M+1)+.H-NMR 5 (CDCI3): 4.11 (s, 3H), 8.20 (d, 1 H)
81% title compound (81%) as an orange solid, which was used without further purification.LRMS (m/z): 163 (M+1)+.1H-NMR delta (CDCl3): 4.11 (s, 3H), 8.20 (d, 1 H)
80% With sodium; at 20℃; To a mixture of sodium (450 mg, 19 mmol) in methanol (20 mL) was added a solution of 2,4-dichloro-5-fluoropyrimidine (3.25 g, 19 mmol) in methanol (10ml_). The reaction mixture was stirred at room temperature overnight before being partitioned between water and diethyl ether. The organic phase was separated, washed with brine and evaporated to dryness to give the title compound as an orange oil (80%), which was used in the next step without further purification.1H-NMR delta (400 MHz, CDCI3): 4.1 (s, 3H), 8.2 (s, 1 H).
80% With sodium; at 20℃; sodium (450 mg, 19 mmol) in methanol (20 mL) was added a solution of 2,4-dichloro-5-fluoropyrimidine (3.25 g, 19 mmol) in methanol (10mL). The reaction mixture was stirred at room temperature overnight before being partitioned between water and diethyl ether. The organic phase was separated, washed with brine and evaporated to dryness to give the title compound as an orange oil (80%), which was used in the next step without further purification.1H-NMR delta (400 MHz, CDCl3): 4.11 (s, 3H), 8.20 (s, 1 H).

  • 6
  • IPr2NEt [ No CAS ]
  • [ 2927-71-1 ]
  • [ 162167-97-7 ]
  • (R)-tert-butyl 3-((2-chloro-5-fluoropyrimidin-4-ylamino)methyl)-piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; Formation of (R)-tert-butyl 3-((2-chloro-5-fluoropyrimidin-4-ylamino)methyl)-piperidine-1-carboxylate (11a)To a solution of 2,4-dichloro-5-fluoropyrimidine (0.43 g, 2.59 mmol) and (R)-<strong>[162167-97-7]tert-butyl 3-(aminomethyl)piperidine-1-carboxylate</strong> (0.56 g, 2.59 mmol) in THF (50 mL) was added iPr2NEt (0.45 mL, 2.59 mmol).The reaction mixture was heated at 80° C. at for 8 h.The solvent was concentrated under reduced pressure and the resulting residue was purified by silica gel chromatography (5-30percent EtOAc/hexanes) to afford the desired product, 11a.
  • 7
  • [ 85290-78-4 ]
  • [ 2927-71-1 ]
  • [ 1307803-02-6 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In acetonitrile; at 20 - 80℃; solution of ethyl 3-methyl- f/-pyrazole-4-carboxylate 2 (3.15 g, 20.5 mmol) in anhydrous acetonitrile were added potassium carbonate (5.7 g, 41 mmol) and 2,4-dichloro-5-fluoropyrimidine 1 at room temperature. The resulting suspension was heated at 80 C for 3 hours with monitoring a reaction with LC-MS P T/US2010/056583- 43 - or thin layer chromatography (TLC). It was diluted with ethyl acetate and washedwith brine. The collected organic layer was dried over anhydrous sodium sulfateand then partially concentrated in vacou. To this, n-hexanes were added to formpale yellow precipitates. The resulting solids were collected by filtration and rinsed with n-hexanes and then dried with high vacuum to give 4.9 g (85 %) of the targetintermediate 1; MS (ESI) m/z 285 [M+H]+.
85% With potassium carbonate; In acetonitrile; at 80℃; for 3h; To a solution of ethyl 3-methyl-iH-pyrrole-4-carboxylate (3.15 g, 20.5 mmol) in acetonitrile (MeCN) were added potassium carbonate (5.7 g, 41 mmol) and 2,4- dichloro-5-fluoropyrimidine (3.4 g, 20.5 mmol) at room temperature. The resulting slurry was heated at 80 C for 3 hours with monitoring a reaction with LC-MS or thin layer chromatography (TLC). It was diluted with ethyl acetate and washed with brine The collected organic layer was dried over anhydrous sodium sulfate and then partially concentrated in vacuo. To this, w-hexanes were added to form pale yellow precipitates. The resulting solids were collected by filtration and rinsed with n- hexanes and then dried under high vacuum to give 4.9 g (85 %) of the target intermediate 3; MS (ESI) m/z 285 [M+H]+.
  • 8
  • [ 5900-59-4 ]
  • [ 2927-71-1 ]
  • C11H7Cl2FN4O [ No CAS ]
  • 9
  • [ 2927-71-1 ]
  • [ 140645-24-5 ]
  • C15H22ClFN4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 14h; To a solution of 3 (3.4 g, 20 mmol) in DMF (34 mL), <strong>[140645-24-5](3S)-3-(aminomethyl)piperidine-1-carboxylic acid tert-butyl ester</strong> (5.2 g, 24 mmol) and DIPEA (4.5 mL, 26 mmol) were added. The reaction mixture was stirred at room temperature for 14 h. The reaction mixture was poured into saturated aqueous NH4Cl and extracted with EtOAc. The organic layer was washed with H2O and brine and then dried over Na2SO4 and concentrated in vacuo to give a brown solid. To a solution of the residue in CH2Cl2 (60 mL), TFA (13 mL, 170 mmol) was added and stirred at room temperature for 4 h. The reaction mixture was concentrated in vacuo. The residue was added to saturated aqueous K2CO3 and extracted with (CHCl3-MeOH) (80:20). The organic layer was dried over Na2SO4 and concentrated in vacuo to give 12 (4.2 g, 87%) as a pale solid
  • 10
  • [ 2927-71-1 ]
  • [ 140645-23-4 ]
  • (R)-tert-butyl 3-((2-chloro-5-fluoropyrimidin-4-ylamino)methyl)-piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 80℃; for 8h; Formation of (R)-tert-butyl 3-((2-chloro-5-fluoropyrimidin-4-ylamino)methyl)-piperidine-1-carboxylate (11a) (1527) To a solution of 2,4-dichloro-5-fluoropyrimidine (0.43 g, 2.59 mmol) and <strong>[140645-23-4](R)-tert-butyl 3-(aminomethyl)piperidine-1-carboxylate</strong> (0.56 g, 2.59 mmol) in THF (50 mL) was added iPr2NEt (0.45 mL, 2.59 mmol). The reaction mixture was heated at 80 C. at for 8 h. The solvent was concentrated under reduced pressure and the resulting residue was purified by silica gel chromatography (5-30% EtOAc/hexanes) to afford the desired product, 11a. (1528) LCMS (M+1) 345.1.
With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 80℃; for 8h; To a solution of 2,4-dichloro-5-fluoropyrimidine (0.43 g, 2.59 mmol) and <strong>[140645-23-4](R)-tert-butyl 3-(aminomethyl)piperidine-1-carboxylate</strong> (0.56 g, 2.59 mmol) in THF (50 mL) was added iPr2NEt (0.45 mL, 2.59 mmol). The reaction mixture was heated at 80 C. at for 8 h. The solvent was concentrated under reduced pressure and the resulting residue was purified by silica gel chromatography (5-30% EtOAc/hexanes) to afford the desired product, 11a.
  • 11
  • [ 1197953-47-1 ]
  • [ 2927-71-1 ]
  • (2-((2-chloro-5-fluoropyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With potassium carbonate; In N,N-dimethyl-formamide; at 70℃; To a solution of 2,4-dichloro-5-fluoropyrimidine (0.5 g, 2.99 mmol) and (2-aminophenyl)dimethylphosphineoxide (0.323 g, 1.907 mmol) in DMF (6.36 mL) wasadded potassium carbonate (0.828 g, 5.99 mmol). The reactionmixture was stirred at 70 °C for overnight. After completion of thereaction, the resulting mixture was cooled to room temperature,quenched with water, extracted with DCM and washed with brine.The combined organic layer was dried over Na2SO4, filtered andconcentrated under reduced pressure. The residue was purified byflash column chromatography on silica gel (0-20percent MeOH in DCM)to give 3f as a yellowish solid (0.178 g, 31percent). 1H NMR (400 MHz,DMSO-d6) delta 12.09 (s, 1H), 8.54-8.51 (m, 1H), 8.37 (br d, J = 3.0 Hz,1H), 7.68-7.60 (m, 2H), 7.23 (br t, J = 6.7 Hz, 1H),1.83 (s, 3H),1.80 (s,3H); LC/MS (ESI) m/z 300.00 [M+H]+.
  • 12
  • [ 2927-71-1 ]
  • [ 56456-49-6 ]
  • 2-chloro-4-[(4-chloro-2-fluorobenzyl)oxy]-5-fluoropyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% Sodium hydride (60% dispersion in mineral oil; 264 mg, 6.59 mmol) was added in portions to a 0 C solution of <strong>[56456-49-6](4-chloro-2-fluorophenyl)methanol</strong> (1 .06 g, 6.59 mmol) in THF (15 mL), and the resultant mixture was stirred at 10 C for 30 minutes. A solution of 2,4-dichloro-5- fluoropyrimidine (1 .00 mg, 5.99 mmol) in THF (5 mL) was then added portion-wise, and the reaction mixture was stirred at 10 C for 3 hours, whereupon it was poured into aqueous ammonium chloride solution (100 ml_) and extracted with EtOAc (2 x 50 ml_). The combined organic layers were dried over sodium sulfate, filtered, and concentrated under reduced pressure. Silica gel chromatography (Gradient: 0% to 5% EtOAc in petroleum ether) provided C24 as a white solid. Yield: 1 .21 g, 69%.
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; ;