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[ CAS No. 201150-73-4 ] {[proInfo.proName]}

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Chemical Structure| 201150-73-4
Chemical Structure| 201150-73-4
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Product Details of [ 201150-73-4 ]

CAS No. :201150-73-4 MDL No. :MFCD02179750
Formula : C14H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SISNTWMRMJDEFB-UHFFFAOYSA-N
M.W : 248.32 Pubchem ID :17750539
Synonyms :

Calculated chemistry of [ 201150-73-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.03
TPSA : 55.56 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.539 mg/ml ; 0.00217 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.44 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.193 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 201150-73-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 201150-73-4 ]

* 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 [ 201150-73-4 ]

[ 201150-73-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 115955-90-3 ]
  • [ 24424-99-5 ]
  • [ 201150-73-4 ]
YieldReaction ConditionsOperation in experiment
88% With sodium hydroxide; In 1,4-dioxane; water; at 0 - 20℃; To a solution of 5-aminotetrahydroisoquinoline (3.68 g, 24.8 mmol) in 1,4-dioxane (100 mL) was added 3 N NaOH (8. 27 mL, 24.8 mmol). After cooling to 0 C, (Boc) 20 (5.42 g, 24.8 mmol) in 1,4-dioxane (10 mL) was added drop-wise and stirred for overnight at room temperature. The reaction mixture was poured into water and extracted with EtOAc (2x). The combined organic layers was washed with sat. aq. NaHC03 solution, water, and brine, then dried and concentrated. The residue was purified by silica gel column chromatography to give 5.44 g (88%) of the desired Boc-protected product as a white solid
2.4 g With sodium hydroxide; In 1,4-dioxane; water; 334B. tert-Butyl 5-amino-3,4-dihydroisoquinoline-2(lH)-carboxylate: 334A was dissolved in dioxane (20 mL) and 1M NaOH (12.62 mL, 12.62 mmol) and B0C2O was added (2.26 mL, 9.71 mmol). The organic solvent was evaporated and the remaining aqueous was diluted with water (20 mL) and ethyl acetate (50 mL). The aqueous layer was extracted with ethyl acetate (2 x 20mL) and the combined organic layers were washed with brine (15 mL) and dried (MgS04), and evaporated to give 334B (2.4 g) as a light pink solid. NMR (400MHz, chloroform-d) delta 7.04 (t, J = 7.7 Hz, 1H), 6.70 - 6.52 (m, 2H), 4.57 (s, 2H), 3.76 - 3.72 (m, 2H), 2.59 (t, J = 5.9 Hz, 2H), 1.54 - 1.45 (m, 9H) ppm.
  • 2
  • [ 23053-81-8 ]
  • [ 201150-73-4 ]
  • [ 201150-74-5 ]
  • 3
  • [ 1125-60-6 ]
  • [ 201150-73-4 ]
  • 4
  • [ 201150-73-4 ]
  • N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide [ No CAS ]
  • 5
  • 4-chloro-6,7-diethoxyquinoline-3-carboxamide [ No CAS ]
  • [ 201150-73-4 ]
  • tert-butyl 5-[3-(aminocarbonyl)-6,7-diethoxyquinolin-4-yl]amino}-3,4-dihydro-(1H)-isoquinoline-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With acetic acid; In 1-methyl-pyrrolidin-2-one; at 110℃; Example 251; tert-butyl 5-[3-(aminocarbonyl)-6,7-diethoxyquinolin-4-yl]amino}-3, 4- dihydroisoquinoline-2 ( H)-carboxylate ; A mixture of 4-chloro-6, 7-diethoxyquinoline-3-carboxamide (178 mg, 0.61 mmole, prepared according to WO 02/092571), tert-butyl 5-amino-3,4-dihydroisoquinoline-2 (1H)- carboxylate (198 mg, 0.80 mmole), acetic acid (7 Ill) in NMP (3 ml) was heated over night at 110 C. The reaction mixture was cooled, partitioned between ethyl acetate and sodium hydrogen carbonate solution. The organic layer was washed with water, dried over sodium sulfate and concentrated in vacuum. The residue was purified by flash chromatography eluting with dichloromethane/methanol (10: 0.5) to give the title compound as a light brown powder (214 mg, 69 %). 1H NMR (399.99 MHz, DMSO-d6) 8 10.63 (1H, s), 8.84 (1H, s), 8.24 (1H, br s), 7.58 (1H, br s), 7.22 (1H, s), 7.06 (1H, t), 6.95 (1H, d), 6.65 (2H, s), 6.61 (2H, d), 4.53 (2H, s), 4.15 (2H, q), 3.59 (2H, t), 3.49 (2H, d), 2.70 (2H, t), 1.39 (9H, s), 1.36 (3H, t), 1.06 (3H, t). APCI-LC/MS m/z: 507.2 [MH+]
  • 6
  • [ 1072084-73-1 ]
  • [ 201150-73-4 ]
  • [ 1072084-80-0 ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 80℃; for 3h; Reference Example 31 5-(4-Chloro-6-morpholin-4-yl-pyrimidin-2-ylamino)-3,4- dihydro-lH-isoquinoline-2-carboxylic acid tert-butyl ester; <n="45"/>A mixture of 4-(6-chloro-2-iodo-pyrimidin-4-yl)-morpholine (326 mg; 1.0 mmol), 5- amino-3,4-dihydro-lH-isoquinoline-2-carboxylic acid tert-buty ester (323 mg; 1.3 mmol), NaOBu' (135 mg; 1.4 mmol), Pd2dba3 (13.7 mg; 0.015 mmol) and Xantphos (28.9 mg; 0.05 mmol) in dioxane (2.5 ml) was stirred under argon at 80 0C for 3 h. The reaction mixture was diluted with water (10 ml) and brine (20 ml) then extracted into CH2Cl2 (2 x 35 ml). The combined organic layers were dried (Na2SO4), concentrated and purified by flash chromatography (60:40 to 70:30 EtO Ac/Petrol) to obtain the title compound as a white solid (114 mg). deltaH (400 MHz, CDCl3) 1.51 (s, 9H), 2.75 (t, J = 6.0, 2H), 3.55-3.58 (m, 4H), 3.69 (t, J = 6.0, 2H), 3.74-3.77 (m, 4H), 4.61 (s, 2H), 6.03 (s, IH), 6.59 (br s, IH), 6.92 (d, J = 8.0, IH), 7.22 (t, J = 8.0, IH), 7.75 (d, J = 8.0, IH).
  • 7
  • [ 201150-73-4 ]
  • [ 74-88-4 ]
  • [ 1051394-64-9 ]
YieldReaction ConditionsOperation in experiment
To <strong>[201150-73-4]tert-butyl 5-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate</strong> (0.26 g, 1.047 mmol) in THF (5 mL), cooled to 0 C , was added NaH (0.105 g, 2.62 mmol). After 15 min, added iodomethane (0.196 mL, 3.14 mmol). After 24 h, additional NaH and iodomethane were added and the reaction was heated to reflux for 4 h. The reaction was quenched with H2O (15 mL) and extracted with EtOAc (3 x 30 mL). The combined organic layers were washed with brine (10 mL) and dried (MgS04). Purification by silica gel chromatography afforded 40A as 0.213 g of a yellow oil. MS (ESI) m/z: 277.1 (M+H)+.
To a solution of the product from the previous step described above (0.2 g, 0.81 mmol) in THF (5 mL) was added NaH at 0 C. After 15 minutes, CH3I was added and the stirring continued for overnight at room temperature. After completion the reaction mixture was quenched with ice water, extracted with EtOAc (25 mL), dried (Na2S04) and concentrated. The Boc group was removed with 60% TFA-DCM (2 mL) at 0 C to give 110 mg (77.5%) of the final product as a light greenish solid. MS: 177.1 (MH+).
  • 10
  • [ 79-22-1 ]
  • [ 201150-73-4 ]
  • C12H14N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In dichloromethane; for 0.0833333h; To a separatory funnel was added <strong>[201150-73-4]tert-butyl 5-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate</strong> (0.2 g, 0.805 mmol) in DCM (15 mL) and 1N NaOH (5 mL) , then methyl chloroformate (0.062 mL, 0.805 mmol). The reaction was shaken 5 min and the layers were separated. The organic layer was washed with brine and dried (MgSO4). MS (ESI) m/z: 251 (M+H- tbutyl)+. The compound was heated in 10 mL H2O to 150 C in a microwave for 35 min. Removal of the H2O afforded 0.163 g of 35A as a yellow solid. MS (ESI) m/z: 207 (M+H)+
  • 11
  • 6-(2-chlorophenyl)-8-methyl-2-(methylsulfinyl)pyrido[2,3-d]-pyrimidin-7(8H)-one [ No CAS ]
  • [ 201150-73-4 ]
  • tert-butyl 5-(6-(2-chlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)-3,4-dihydroisoquinoline-2(1H)-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% at 140℃; for 0.5h; Example 34 Synthesis of 2-(5-(6-(2-chlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]-pyrimidin-2-ylamino)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-cyclopropylacrylonitrile Step 1. A solution of 6-(2-chlorophenyl)-8-methyl-2-(methylsulfinyl)pyrido[2,3-d]pyrimidin-7(8H)-one (0.2 g) and <strong>[201150-73-4]tert-butyl 5-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate</strong> (0.2 g) in DCM (5 mL) was concentrated to remove DCM. The resulted mixture was then stirred at 140 C. for 0.5 h. LCMS showed completion of reaction and the mixture was purified by preparative TLC to afford tert-butyl 5-(6-(2-chlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)-3,4-dihydroisoquinoline-2(1H)-carboxylate (150 mg, 48% in yield).
  • 12
  • [ 201150-73-4 ]
  • N-(3,4-dihydroisoquinolin-5-yl)-2,2,2-trifluoroacetamide [ No CAS ]
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