9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C113H111F6N25O4 — CID 160971670

IUPAC9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C3=NC=CC3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CNC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CN(C)C3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCNCC4)n3)cc1)C(=O)C2
InChIInChI=1S/2C29H28F3N7O.C29H31N7O.C26H24N4O/c1-17(2)25-22(5-4-10-33-25)26-34-12-20-11-24(40)39(28(20)36-26)13-18-6-8-19(9-7-18)27-35-23(29(30,31)32)16-38(27)21-14-37(3)15-21;1-17(2)21-6-4-5-7-22(21)25-34-14-23-27(36-25)39(28(40)37(23)3)15-18-8-10-19(11-9-18)26-35-24(29(30,31)32)16-38(26)20-12-33-13-20;1-19(2)27-24(4-3-12-31-27)28-32-17-22-16-26(37)35(29(22)33-28)18-20-5-7-23(8-6-20)36-15-11-25(34-36)21-9-13-30-14-10-21;1-17(2)21-6-3-4-7-22(21)25-28-15-20-14-24(31)30(26(20)29-25)16-18-9-11-19(12-10-18)23-8-5-13-27-23/h4-10,12,16-17,21H,11,13-15H2,1-3H3;4-11,14,16-17,20,33H,12-13,15H2,1-3H3;3-8,11-12,15,17,19,21,30H,9-10,13-14,16,18H2,1-2H3;3-7,9-13,15,17H,8,14,16H2,1-2H3
InChIKeySYILMIWAMMZUQC-UHFFFAOYSA-N
MW1997.29 g/mol
LogP19.58
Rot. Bonds23

About 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160971670) has the molecular formula C113H111F6N25O4 and a molecular weight of 1997.29 g/mol. Its IUPAC name is 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID160971670
Molecular FormulaC113H111F6N25O4
Molecular Weight1997.29 g/mol
Exact Mass1995.92
IUPAC Name9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C3=NC=CC3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CNC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CN(C)C3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCNCC4)n3)cc1)C(=O)C2
InChIInChI=1S/2C29H28F3N7O.C29H31N7O.C26H24N4O/c1-17(2)25-22(5-4-10-33-25)26-34-12-20-11-24(40)39(28(20)36-26)13-18-6-8-19(9-7-18)27-35-23(29(30,31)32)16-38(27)21-14-37(3)15-21;1-17(2)21-6-4-5-7-22(21)25-34-14-23-27(36-25)39(28(40)37(23)3)15-18-8-10-19(11-9-18)26-35-24(29(30,31)32)16-38(26)20-12-33-13-20;1-19(2)27-24(4-3-12-31-27)28-32-17-22-16-26(37)35(29(22)33-28)18-20-5-7-23(8-6-20)36-15-11-25(34-36)21-9-13-30-14-10-21;1-17(2)21-6-3-4-7-22(21)25-28-15-20-14-24(31)30(26(20)29-25)16-18-9-11-19(12-10-18)23-8-5-13-27-23/h4-10,12,16-17,21H,11,13-15H2,1-3H3;4-11,14,16-17,20,33H,12-13,15H2,1-3H3;3-8,11-12,15,17,19,21,30H,9-10,13-14,16,18H2,1-2H3;3-7,9-13,15,17H,8,14,16H2,1-2H3
InChIKeySYILMIWAMMZUQC-UHFFFAOYSA-N
XLogP19.58
TPSA309.88 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001997.29
LogP ≤ 519.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 156506177
7-[[4-[3-(1-acetylazetidin-3-yl)-5-(trifluoromethyl)-1H-imidazol-3-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylazetidin-3-yl)-5-(trifluoromethyl)-1H-imidazol-3-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157090055
9-[[4-[4-(Azetidin-1-yl)-1-methylimidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;bis(9-[[4-(3,5-dimethylpyrazol-1-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one);methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 157096663
5-Anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 157123224
N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-[(1-methylpiperidin-4-yl)methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157192480
5-[3-(4-cyano-2-pyridinyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-[3-(1-methylimidazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;2-methyl-5-[3-(1-methylimidazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;N-(4-methylphenyl)-5-[3-(3-methyltriazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 157212945
1,3-dimethyl-5-[6-(4-methylpiperazin-1-yl)-4-propan-2-yl-2-pyridinyl]indazole;1,3-dimethyl-5-propan-2-ylindazole;1-methyl-3-(4-methylpiperazin-1-yl)-5-propan-2-ylindazole;1-methyl-3-(4-methylpiperazin-1-yl)-6-propan-2-ylindazole;1-methyl-5-propan-2-yl-3-pyridin-3-ylpyrrolo[2,3-b]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;N,N,1-trimethyl-5-propan-2-ylindazol-3-amine;1,3,3-trimethyl-5-propan-2-ylindol-2-one
CID 157259556
6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-phenylethyl)pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine
CID 157265952
(2S)-N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2R)-N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2R)-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2S)-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2R)-N-[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2S)-N-[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide
CID 157287413
5-(5-amino-3-pyridinyl)-N-[6-(azetidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(azetidin-1-yl)-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(azetidin-1-yl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(azetidin-1-yl)-3-pyridinyl]-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 157307752
3-(3,3-difluorocyclobutyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(1,3-dimethylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-N-methyl-1-[2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157312835
7-[2-(Dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;methane;7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157334695

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160971670) is 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C3=NC=CC3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CNC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CN(C)C3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCNCC4)n3)cc1)C(=O)C2.
What is the InChIKey of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SYILMIWAMMZUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H28F3N7O.C29H31N7O.C26H24N4O/c1-17(2)25-22(5-4-10-33-25)26-34-12-20-11-24(40)39(28(20)36-26)13-18-6-8-19(9-7-18)27-35-23(29(30,31)32)16-38(27)21-14-37(3)15-21;1-17(2)21-6-4-5-7-22(21)25-34-14-23-27(36-25)39(28(40)37(23)3)15-18-8-10-19(11-9-18)26-35-24(29(30,31)32)16-38(26)20-12-33-13-20;1-19(2)27-24(4-3-12-31-27)28-32-17-22-16-26(37)35(29(22)33-28)18-20-5-7-23(8-6-20)36-15-11-25(34-36)21-9-13-30-14-10-21;1-17(2)21-6-3-4-7-22(21)25-28-15-20-14-24(31)30(26(20)29-25)16-18-9-11-19(12-10-18)23-8-5-13-27-23/h4-10,12,16-17,21H,11,13-15H2,1-3H3;4-11,14,16-17,20,33H,12-13,15H2,1-3H3;3-8,11-12,15,17,19,21,30H,9-10,13-14,16,18H2,1-2H3;3-7,9-13,15,17H,8,14,16H2,1-2H3.
What are the key properties of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1997.29 g/mol, XLogP of 19.58, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(3H-pyrrol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160971670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).