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[ CAS No. 503176-50-9 ] {[proInfo.proName]}

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Chemical Structure| 503176-50-9
Chemical Structure| 503176-50-9
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Product Details of [ 503176-50-9 ]

CAS No. :503176-50-9 MDL No. :MFCD16036135
Formula : C13H16BFO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IIFHCQXSBTZOCF-UHFFFAOYSA-N
M.W : 250.07 Pubchem ID :53217113
Synonyms :

Calculated chemistry of [ 503176-50-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.26
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.217 mg/ml ; 0.000869 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.345 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0147 mg/ml ; 0.0000589 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.78

Safety of [ 503176-50-9 ]

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

Application In Synthesis of [ 503176-50-9 ]

* 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 [ 503176-50-9 ]

[ 503176-50-9 ] Synthesis Path-Downstream   1~12

  • 1
  • 3-fluoro-4-formylphenylboronic acid [ No CAS ]
  • [ 76-09-5 ]
  • [ 503176-50-9 ]
  • 2
  • [ 503176-50-9 ]
  • [ 95-55-6 ]
  • [ 1194384-92-3 ]
  • 3
  • [ 503176-50-9 ]
  • [ 1403674-45-2 ]
  • C39H45FN2O3S [ No CAS ]
  • 4
  • [ 503176-50-9 ]
  • (S)-4-(5-bromopyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine [ No CAS ]
  • (S)-4-(5-(3-fluoro-4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine [ No CAS ]
  • 5
  • [ 57848-46-1 ]
  • [ 73183-34-3 ]
  • [ 503176-50-9 ]
YieldReaction ConditionsOperation in experiment
96% With 1,1'-bis-(diphenylphosphino)ferrocene; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 85℃; for 13.0h;Inert atmosphere; 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)benzaldehyde In a pressure tube reactor, 4-bromo-2-fluorobenzaldehyde (500 mg, 2.46 mmol) and 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (938 mg, 3.69 mmol) were added, and then Pd(dppf)2Cl2 (120 mg, 0.15 mmol) was added. dppf (78 mg, 0.15 mmol) and KOAC (965 mg, 9.84 mmol) were further added, and 1,4-dioxane (8 mL) was added, followed by stirring at 85 C. under nitrogen gas for 13 hours. When the reaction was completed, the reaction mixture was extracted two times or more with ethyl acetate and water, and the organic layer was treated with sodium sulfate to remove extra water. After concentration under reduced pressure, column chromatography using 20% ethyl acetate/hexane gave 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)benzaldehyde with a yield of 96%. 1H-NMR (300 MHz, CDCl3) delta 10.38 (s, 1H), 7.85-7.81 (m, 1H), 7.67-7.65 (m, 1H), 7.57 (s, J=10.4 Hz, 1H), 1.35 (s, 12H)
96% With 1,1'-bis-(diphenylphosphino)ferrocene; palladium bis[bis(diphenylphosphino)ferrocene] dichloride; potassium acetate; In 1,4-dioxane; water; at 85℃; for 13.0h;Inert atmosphere; [0285] In a pressure tube reactor 4-Bromo-2-fluorobenzaldehyde (500 mg, 2.46 mmol) and 4,4,4 ', 4', 5,5,5 ', 5'-octamethyl-2,2'-bi (1,3,2-dioxaborolane) (938 mg, 3.69 mmol) was added thereto, Pd (dppf) 2Cl2 (120 mg, 0.15 mmol) was added, Dppf (78 mg, 0.15 mmol) and KOAC (965 mg, 9.84 mmol) were further added, 1.4-dioxane (8 mL) was added, 85 In the mixture was stirred for 13 hours. After the reaction was completed, the reaction mixture was extracted twice with ethyl acetate and water, and then the organic layer was washed with anhydrous magnesium sulfate to remove excess water. Concentrated under reduced pressure and subjected to column chromatography with 20% ethyl acetate / nucleic acid to obtain 2-fluoro-4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzaldehyde Was obtained in 96% yield.
  • 6
  • [ 503176-50-9 ]
  • (S)-5-(1-((4-(5-bromopyrimidin-2-yl)morpholine-2-yl)methyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-2-fluorobenzonitrile [ No CAS ]
  • (S)-2-fluoro-5-(1-((4-(5-(3-fluoro-4-formylphenyl)pyrimidin-2-yl)morpholin-2-yl)methyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; at 20 - 105℃; for 3.16667h;Inert atmosphere; (S)-2-fluoro-5-(1-((4-(5-(3-fluoro-4-formylphenyl)pyrimidin-2-yl)morpholin-2-yl)methyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)benzonitrile In a pressure tube reactor, ((S)-5-(1-((4-(5-bromopyrimidin-2-yl)morpholine-2-yl)methyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-2-fluorobenzonitrile (50 mg, 0.10 mmol) was added, and then 1M Na2CO3 (0.31 mL, 0.31 mmol) was added. Pd(PPh3)4 (6 mg, 0.005 mmol) was further added, and 1,4-dioxane (1 mL) and <strong>[503176-50-9]2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)benzaldehyde</strong> (38 mg, 0.15 mmol) were added. The mixture was stirred at room temperature for 10 minutes under nitrogen gas, and then stirred at 105 C. for 3 hours. When the reaction was completed, the organic layer was extracted with ethyl acetate and water, and the extra water was removed by sodium sulfate, followed by concentration under reduced pressure. Solid was generated using ether and hexane, followed by filtration, to give (S)-2-fluoro-5-(1-((4-(5-(3-fluoro-4-formylphenyl)pyrimidin-2-yl)morpholin-2-yl)methyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)benzonitrile (49 mg, 0.091 mmol) with a yield of 90%. 1H-NMR (300 MHz, CDCl3) delta 10.36 (s, 1H), 9.19 (s, 1H), 8.53-8.45 (m, 1H), 8.61 (s, 2H), 7.97-7.92 (m, 1H), 7.49-7.39 (m, 3H), 5.08-5.01 (m, 1H), 4.94-4.88 (m, 1H), 4.56 (d, J=12.9 Hz, 1H), 4.27 (brs, 1H), 4.01-3.93 (m, 1H), 3.67-3.56 (m, 1H), 3.27-3.09 (m, 2H)
90% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; at 20 - 105℃; for 3.0h;Inert atmosphere; [0288] In a pressure tube reactor ((S) -5- (1 - ((4- (5- bromopyrimidin-2-yl) morpholin-2-yl) methyl) -1H- [1,2,3] triazolo [4, 5-b] pyrazin-6-yl) -2-fluorobenzonitrile 50 mg, 0.10 mmol), followed by the addition of 1M Na2CO3 (0.31 mL, 0.31 mmol). Pd (PPh3) 4 (6 mg, 0.005 mmol) was further added thereto, and 1,4-dioxane (1 mL) and 2-fluoro-4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzaldehyde (38 mg, 0.15 mmol), and the mixture was stirred at room temperature under nitrogen gas for 10 minutes, Followed by stirring at 105 DEG C for 3 hours. When the reaction was completed, the organic layer was extracted with ethyl acetate and water, and the excess water was removed with anhydrous magnesium sulfate, followed by concentration under reduced pressure. The solid was formed using ether and hexane and then filtered (S) -2-fluoro-5- (l- (4- (5- (3-fluoro-4-formylphenyl) pyrimidin- [L, 2,3] triazolo [4,5-b] pyrazin-6-yl) benzonitrile (49 mg, 0.091 mmol) was obtained in 90% yield
  • 7
  • [ 503176-50-9 ]
  • (S)-2-fluoro-5-(1-((4-(5-(3-fluoro-4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-yl)morpholine-2-yl)methyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)benzonitrile [ No CAS ]
  • 8
  • [ 503176-50-9 ]
  • (S)-4-(5-bromopyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine [ No CAS ]
  • 2-fluoro-4-{2-[(2S)-2-[6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl]methyl}morpholin-4-yl]pyrimidin-5-yl}benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; at 20 - 105℃; for 13.1667h;Inert atmosphere; (S)-2-fluoro-4-(2-(2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholino)pyrimidin-5-yl)benzaldehyde In a pressure tube reactor, (S)-4-(5-bromopyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine (50 mg, 0.11 mmol) was added, and then 1M Na2CO3 (0.33 mL, 0.33 mmol) was added. Pd(PPh3)4 (6 mg, 0.005 mmol) was further added, and then 1,4-dioxane (1 mL) and <strong>[503176-50-9]2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)benzaldehyde</strong> (41 mg, 0.16 mmol) were added. The mixture was stirred at room temperature for 10 minutes under nitrogen gas, and then stirred at 105 C. for 13 hours. When the reaction was completed, the organic layer was extracted with ethyl acetate and water, and the extra water was removed by sodium sulfate, followed by concentration under reduced pressure. Solid was generated using ether and hexane, followed by filtration, to give (S)-2-fluoro-4-(2-(2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)-methyl)morpholino)pyrimidin-5-yl)benzaldehyde (41 mg, 0.087 mmol) with a yield of 76%. 1H-NMR (300 MHz, CDCl3) delta 10.36 (s, 1H), 8.92 (s, 1H), 8.59 (s, 2H), 8.17 (s, 1H), 8.12 (s, 1H), 7.94 (t, J=7.56 Hz, 1H), 7.36 (d, J=8.1 Hz, 1H), 4.99-4.92 (m, 1H), 4.85-4.79 (m, 1H), 4.54 (d, J=12.9 Hz, 1H), 4.27 (brs, 1H), 4.02 (s, 3H), 3.64-3.56 (m, 1H), 3.28-3.13 (m, 2H)
76% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; at 20 - 105℃; for 13.1h;Inert atmosphere; [0295] In a pressure tube reactor (S) -4- (5- bromopyrimidin-2-yl) -2 - ((6- (1-methyl -1H- pyrazol-4-yl) -1H- [1,2,3] triazole pyrazolo [4,5- b] pyrazin-1-yl) methyl) morpholine (50 mg, 0.11 mmol) was added, followed by the addition of 1 M Na2CO3 (0.33 mL, 0.33 mmol) . Pd (PPh3) 4 (6 mg, 0.005 mmol) was further added, and 1,4-dioxane (1 mL) and 2-fluoro-4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzaldehyde (41 mg, 0.16 mmol), and the mixture was stirred at room temperature under nitrogen gas for 10 minutes and then at 105 DEG C for 13 hours. After the reaction was completed, the organic layer was extracted with ethyl acetate and water, and the excess water was removed with anhydrous magnesium sulfate and concentrated under reduced pressure. (S) -2-fluoro-4- (2- (2 - ((6- (1 -methyl-1 H-pyrazol-4-yl) -1H Yl) benzaldehyde (41 mg, 0.087 mmol) was obtained in 76% yield according to a procedure similar to that used for the synthesis of .
  • 9
  • [ 503176-50-9 ]
  • 4-(5-bromothiophen-2-yl)-2-fluorobenzaldehyde [ No CAS ]
  • 10
  • [ 503176-50-9 ]
  • C41H42FNO2S2 [ No CAS ]
  • 11
  • [ 503176-50-9 ]
  • (E)-2-cyano-3-(2-fluoro-4-(5-(10-hexyl-7-(4-(hexyloxy)phenyl)-10H-phenothiazin-3-yl)thiophen-2-yl)phenyl)acrylic acid [ No CAS ]
  • 12
  • [ 1003-09-4 ]
  • [ 503176-50-9 ]
  • 2-fluoro-4-(thiophen-2-yl)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; toluene; at 80℃; for 3.0h;Inert atmosphere; A three-necked flask was charged with 2-bromothiophene (2.7 g, 16.7 mmol)2-fluoro-4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzaldehyde (5.0 g, 20.0 mmol)Pd (PPh3) 4 (0.7 g, 0.6 mmol), K3PO4H2O (12.7 g, 60.0 mmol),Toluene (50 mL), tetrahydrofuran (THF, 35 mL),Distilled water (25 mL) is added and reacted at 80 C for 3 hours under nitrogen.After the reaction is completed, ethyl acetate (EA) is added at room temperature to remove the product, which is then extracted with MgSO 4, and the solvent is distilled off. The solution thus obtained was purified by column chromatography using silica gel to obtain a yellow solid substance 7-1 (2.16 g, 63% yield).
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; ;