4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C124H114F3N29O12 — CID 160592949

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/CN(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)c1.Cc1cccn(-c2cccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)c1=O
InChIInChI=1S/C32H31F3N8O2.C32H31N7O4.C31H30N8O3.C29H22N6O3/c1-40(2)16-4-5-17-41(3)25-10-7-11-26(19-25)43-29-27(28(36)37-20-38-29)42(31(43)45)24-14-12-21(13-15-24)30(44)39-23-9-6-8-22(18-23)32(33,34)35;1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26;1-36(21-13-14-21)17-7-12-27(40)37(2)22-8-6-9-23(18-22)39-30-28(29(32)34-20-35-30)38(31(39)41)24-15-16-26(33-19-24)42-25-10-4-3-5-11-25;1-19-7-6-16-33(28(19)36)21-8-5-9-22(17-21)35-27-25(26(30)31-18-32-27)34(29(35)37)20-12-14-24(15-13-20)38-23-10-3-2-4-11-23/h4-15,18-20H,16-17H2,1-3H3,(H,39,44)(H2,36,37,38);2-15,21-22H,16-20H2,1H3,(H2,33,34,35);3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);2-18H,1H3,(H2,30,31,32)/b5-4+;11-6+;12-7+;
InChIKeyRDGMTAGLBLILTM-QAHGJFIQSA-N
MW2259.46 g/mol
LogP17.14
Rot. Bonds31

About 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 160592949) has the molecular formula C124H114F3N29O12 and a molecular weight of 2259.46 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
PubChem CID160592949
Molecular FormulaC124H114F3N29O12
Molecular Weight2259.46 g/mol
Exact Mass2257.92
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/CN(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)c1.Cc1cccn(-c2cccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)c1=O
InChIInChI=1S/C32H31F3N8O2.C32H31N7O4.C31H30N8O3.C29H22N6O3/c1-40(2)16-4-5-17-41(3)25-10-7-11-26(19-25)43-29-27(28(36)37-20-38-29)42(31(43)45)24-14-12-21(13-15-24)30(44)39-23-9-6-8-22(18-23)32(33,34)35;1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26;1-36(21-13-14-21)17-7-12-27(40)37(2)22-8-6-9-23(18-22)39-30-28(29(32)34-20-35-30)38(31(39)41)24-15-16-26(33-19-24)42-25-10-4-3-5-11-25;1-19-7-6-16-33(28(19)36)21-8-5-9-22(17-21)35-27-25(26(30)31-18-32-27)34(29(35)37)20-12-14-24(15-13-20)38-23-10-3-2-4-11-23/h4-15,18-20H,16-17H2,1-3H3,(H,39,44)(H2,36,37,38);2-15,21-22H,16-20H2,1H3,(H2,33,34,35);3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);2-18H,1H3,(H2,30,31,32)/b5-4+;11-6+;12-7+;
InChIKeyRDGMTAGLBLILTM-QAHGJFIQSA-N
XLogP17.14
TPSA469.41 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002259.46
LogP ≤ 517.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide with MolForge

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Related Compounds

US10994015, Example 301
CID 135205142
[4-[4-[2-[Bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 67385998
3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide;N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 144326133
3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-1,5-dimethylimidazo[4,5-b]pyridin-2-one;3-[[4-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[[4-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-3-methylbenzimidazol-2-one;5-methoxy-1-methyl-3-[[4-[4-(1-methylimidazole-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one;4-[(5-methoxy-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide;5-methoxy-1-methyl-3-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]imidazo[4,5-b]pyridin-2-one;1-methyl-3-[[4-(morpholine-4-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 157107377
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
CID 157133630
6-(azepan-1-yl)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(1,3-dihydroisoindol-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(4-methyl-1,4-diazepan-1-yl)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(4-methylpiperazin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(9-oxo-2-azaspiro[4.4]nonan-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;4-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 157205967
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]pent-1-en-3-one;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 157260814
N-[4-(1,1-difluoroethoxy)phenyl]-5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-[4-ethynyl-3-(trifluoromethyl)phenyl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-[3-(2-fluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 157322814
5-(3-cyclopentylimidazo[1,5-a]pyridin-8-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;N-[3-(1,1-difluoroethoxy)phenyl]-5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-N-(2,3,4,6-tetradeuterio-5-methylphenyl)pyridine-3-carboxamide;2-methyl-N-(4-methylphenyl)-5-[3-(oxan-4-yl)imidazo[1,5-a]pyridin-8-yl]pyridine-3-carboxamide
CID 157838085
1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 157985476
6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-aminopyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-aminopyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 158220800
6-[4-(3-Acetylcyclopentyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[1-(1-methylpiperidin-4-yl)imidazol-2-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 158304850

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 160592949) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/CN(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)c1.Cc1cccn(-c2cccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)c1=O.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is RDGMTAGLBLILTM-QAHGJFIQSA-N. The full InChI is InChI=1S/C32H31F3N8O2.C32H31N7O4.C31H30N8O3.C29H22N6O3/c1-40(2)16-4-5-17-41(3)25-10-7-11-26(19-25)43-29-27(28(36)37-20-38-29)42(31(43)45)24-14-12-21(13-15-24)30(44)39-23-9-6-8-22(18-23)32(33,34)35;1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26;1-36(21-13-14-21)17-7-12-27(40)37(2)22-8-6-9-23(18-22)39-30-28(29(32)34-20-35-30)38(31(39)41)24-15-16-26(33-19-24)42-25-10-4-3-5-11-25;1-19-7-6-16-33(28(19)36)21-8-5-9-22(17-21)35-27-25(26(30)31-18-32-27)34(29(35)37)20-12-14-24(15-13-20)38-23-10-3-2-4-11-23/h4-15,18-20H,16-17H2,1-3H3,(H,39,44)(H2,36,37,38);2-15,21-22H,16-20H2,1H3,(H2,33,34,35);3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);2-18H,1H3,(H2,30,31,32)/b5-4+;11-6+;12-7+;.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 2259.46 g/mol, XLogP of 17.14, 31 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 160592949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).