(E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide

C145H175ClN40O14S — CID 159628146

IUPAC(E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide
SMILESCCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(C(N)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(NS(C)(=O)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C31H38N8O4S.C31H36N8O3.C30H36N8O3.C29H35N9O2.C24H30ClN7O2/c1-5-39-26(21-37(3)20-23-8-6-22(7-9-23)10-15-27(40)32-2)33-28-30(38-16-18-43-19-17-38)34-29(35-31(28)39)24-11-13-25(14-12-24)36-44(4,41)42;1-4-39-25(20-37(3)19-22-7-5-21(6-8-22)9-14-26(40)33-2)34-27-30(38-15-17-42-18-16-38)35-29(36-31(27)39)24-12-10-23(11-13-24)28(32)41;1-5-38-24(20-36(3)19-22-8-6-21(7-9-22)10-12-25(39)31-2)33-27-29(37-14-16-41-17-15-37)34-28(35-30(27)38)23-11-13-26(40-4)32-18-23;1-4-38-24(19-36(3)18-21-7-5-20(6-8-21)9-12-25(39)31-2)33-26-28(37-13-15-40-16-14-37)34-27(35-29(26)38)22-10-11-23(30)32-17-22;1-4-32-19(16-30(3)15-18-7-5-17(6-8-18)9-10-20(33)26-2)27-21-22(28-24(25)29-23(21)32)31-11-13-34-14-12-31/h6-15,36H,5,16-21H2,1-4H3,(H,32,40);5-14H,4,15-20H2,1-3H3,(H2,32,41)(H,33,40);6-13,18H,5,14-17,19-20H2,1-4H3,(H,31,39);5-12,17H,4,13-16,18-19H2,1-3H3,(H2,30,32)(H,31,39);5-10H,4,11-16H2,1-3H3,(H,26,33)/b15-10+;14-9+;12-10+;12-9+;10-9+
InChIKeyMOTPADPEUVROEE-QUFPOAGRSA-N
MW2769.78 g/mol
LogP14.54
Rot. Bonds48

About (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide

(E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide (PubChem CID 159628146) has the molecular formula C145H175ClN40O14S and a molecular weight of 2769.78 g/mol. Its IUPAC name is (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide.

Molecular Properties

Compound Name(E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide
PubChem CID159628146
Molecular FormulaC145H175ClN40O14S
Molecular Weight2769.78 g/mol
Exact Mass2767.36
IUPAC Name(E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide
SMILESCCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(C(N)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(NS(C)(=O)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C31H38N8O4S.C31H36N8O3.C30H36N8O3.C29H35N9O2.C24H30ClN7O2/c1-5-39-26(21-37(3)20-23-8-6-22(7-9-23)10-15-27(40)32-2)33-28-30(38-16-18-43-19-17-38)34-29(35-31(28)39)24-11-13-25(14-12-24)36-44(4,41)42;1-4-39-25(20-37(3)19-22-7-5-21(6-8-22)9-14-26(40)33-2)34-27-30(38-15-17-42-18-16-38)35-29(36-31(27)39)24-12-10-23(11-13-24)28(32)41;1-5-38-24(20-36(3)19-22-8-6-21(7-9-22)10-12-25(39)31-2)33-27-29(37-14-16-41-17-15-37)34-28(35-30(27)38)23-11-13-26(40-4)32-18-23;1-4-38-24(19-36(3)18-21-7-5-20(6-8-21)9-12-25(39)31-2)33-26-28(37-13-15-40-16-14-37)34-27(35-29(26)38)22-10-11-23(30)32-17-22;1-4-32-19(16-30(3)15-18-7-5-17(6-8-18)9-10-20(33)26-2)27-21-22(28-24(25)29-23(21)32)31-11-13-34-14-12-31/h6-15,36H,5,16-21H2,1-4H3,(H,32,40);5-14H,4,15-20H2,1-3H3,(H2,32,41)(H,33,40);6-13,18H,5,14-17,19-20H2,1-4H3,(H,31,39);5-12,17H,4,13-16,18-19H2,1-3H3,(H2,30,32)(H,31,39);5-10H,4,11-16H2,1-3H3,(H,26,33)/b15-10+;14-9+;12-10+;12-9+;10-9+
InChIKeyMOTPADPEUVROEE-QUFPOAGRSA-N
XLogP14.54
TPSA592.34 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds48
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002769.78
LogP ≤ 514.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-ethyl-6-(5-methyl-1-pyridin-3-ylimidazol-4-yl)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-(1-methyl-4-pyridin-4-ylimidazol-2-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-6-(5-pyrrolidin-3-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-[2-(oxolan-3-yl)pyrimidin-5-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 158649954
2-N-[4-(difluoromethoxy)phenyl]-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;2-N-[4-(difluoromethoxy)phenyl]-6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)pyrimidine-2,4-diamine;2-N-[4-(difluoromethoxy)phenyl]-6-[6-fluoro-2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-2,4-diamine;3-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzamide;6-[2-(methoxymethyl)benzimidazol-1-yl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(2-propan-2-ylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158977297
1-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-N-methylbenzimidazol-2-amine;4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzamide;N-methyl-4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzamide;N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile
CID 159508021
N-[(4-methoxyphenyl)methyl]-3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]aniline;N-[4-methyl-3-[(5-methyl-4-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[[3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]anilino]methyl]phenyl]acetamide;N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 161741749
5-Anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[(4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 162105605
4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 126580572
4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide
CID 126580593
4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide
CID 157073860
4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;1-[(2S)-2-[8-methyl-1-[3-[(3-methylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;4-[8-methyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 157077282
N-benzyl-N-methyl-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide;N-cyclobutyl-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide;4-[8-(3-fluoro-4-morpholin-4-ylanilino)imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[4-[4-(2-methoxyphenyl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one
CID 157187059
2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione
CID 157284487
2-[3-(2-imidazol-1-ylethoxy)anilino]-7-(1-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine;7-pentan-3-yl-N-(4-piperidin-3-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;N-[3-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;1-[4-[4-[[7-(1-phenylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 157359582

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The IUPAC name of (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide (CID 159628146) is (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide.
What is the SMILES notation for (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The canonical SMILES for (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide is CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(C(N)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(NS(C)(=O)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The InChIKey is MOTPADPEUVROEE-QUFPOAGRSA-N. The full InChI is InChI=1S/C31H38N8O4S.C31H36N8O3.C30H36N8O3.C29H35N9O2.C24H30ClN7O2/c1-5-39-26(21-37(3)20-23-8-6-22(7-9-23)10-15-27(40)32-2)33-28-30(38-16-18-43-19-17-38)34-29(35-31(28)39)24-11-13-25(14-12-24)36-44(4,41)42;1-4-39-25(20-37(3)19-22-7-5-21(6-8-22)9-14-26(40)33-2)34-27-30(38-15-17-42-18-16-38)35-29(36-31(27)39)24-12-10-23(11-13-24)28(32)41;1-5-38-24(20-36(3)19-22-8-6-21(7-9-22)10-12-25(39)31-2)33-27-29(37-14-16-41-17-15-37)34-28(35-30(27)38)23-11-13-26(40-4)32-18-23;1-4-38-24(19-36(3)18-21-7-5-20(6-8-21)9-12-25(39)31-2)33-26-28(37-13-15-40-16-14-37)34-27(35-29(26)38)22-10-11-23(30)32-17-22;1-4-32-19(16-30(3)15-18-7-5-17(6-8-18)9-10-20(33)26-2)27-21-22(28-24(25)29-23(21)32)31-11-13-34-14-12-31/h6-15,36H,5,16-21H2,1-4H3,(H,32,40);5-14H,4,15-20H2,1-3H3,(H2,32,41)(H,33,40);6-13,18H,5,14-17,19-20H2,1-4H3,(H,31,39);5-12,17H,4,13-16,18-19H2,1-3H3,(H2,30,32)(H,31,39);5-10H,4,11-16H2,1-3H3,(H,26,33)/b15-10+;14-9+;12-10+;12-9+;10-9+.
What are the key properties of (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
(E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide has a molecular weight of 2769.78 g/mol, XLogP of 14.54, 48 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[2-(6-amino-3-pyridinyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide is sourced from PubChem (CID 159628146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).