5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide

C94H104Cl2N24O4S2 — CID 157262352

IUPAC5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide
SMILESC.C.C.CC(c1cc2ccsc2c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21.CC1=CC(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)=NC1.CCn1c(CN2CCC(C)(C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.Cc1cccc2cc(CNc3nc(N)ncc3Cl)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C28H36N6O.C22H23N7O2S.C21H17Cl2N5.C20H16N6OS.3CH4/c1-4-34-23(19-32-13-11-28(2,3)12-14-32)29-24-26(33-15-17-35-18-16-33)30-25(31-27(24)34)22-10-6-8-20-7-5-9-21(20)22;1-14-12-18(24-13-14)27-19(30)8-10-23-21(31)28-22-26-15(2)20(32-22)16-4-6-17(7-5-16)29-11-3-9-25-29;1-12-5-4-6-13-9-14(10-25-20-17(23)11-26-21(24)28-20)19(27-18(12)13)15-7-2-3-8-16(15)22;1-12(25-11-24-16-18(21)22-10-23-19(16)25)15-9-13-7-8-28-17(13)20(27)26(15)14-5-3-2-4-6-14;;;/h5-6,8-10H,4,7,11-19H2,1-3H3;3-7,9,11-12H,8,10,13H2,1-2H3,(H,24,27,30)(H2,23,26,28,31);2-9,11H,10H2,1H3,(H3,24,25,26,28);2-12H,1H3,(H2,21,22,23);3*1H4
InChIKeyAXPJVUNOWNBFCM-UHFFFAOYSA-N
MW1769.07 g/mol
LogP18.62
Rot. Bonds18

About 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide

5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide (PubChem CID 157262352) has the molecular formula C94H104Cl2N24O4S2 and a molecular weight of 1769.07 g/mol. Its IUPAC name is 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide.

Molecular Properties

Compound Name5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide
PubChem CID157262352
Molecular FormulaC94H104Cl2N24O4S2
Molecular Weight1769.07 g/mol
Exact Mass1766.75
IUPAC Name5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide
SMILESC.C.C.CC(c1cc2ccsc2c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21.CC1=CC(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)=NC1.CCn1c(CN2CCC(C)(C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.Cc1cccc2cc(CNc3nc(N)ncc3Cl)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C28H36N6O.C22H23N7O2S.C21H17Cl2N5.C20H16N6OS.3CH4/c1-4-34-23(19-32-13-11-28(2,3)12-14-32)29-24-26(33-15-17-35-18-16-33)30-25(31-27(24)34)22-10-6-8-20-7-5-9-21(20)22;1-14-12-18(24-13-14)27-19(30)8-10-23-21(31)28-22-26-15(2)20(32-22)16-4-6-17(7-5-16)29-11-3-9-25-29;1-12-5-4-6-13-9-14(10-25-20-17(23)11-26-21(24)28-20)19(27-18(12)13)15-7-2-3-8-16(15)22;1-12(25-11-24-16-18(21)22-10-23-19(16)25)15-9-13-7-8-28-17(13)20(27)26(15)14-5-3-2-4-6-14;;;/h5-6,8-10H,4,7,11-19H2,1-3H3;3-7,9,11-12H,8,10,13H2,1-2H3,(H,24,27,30)(H2,23,26,28,31);2-9,11H,10H2,1H3,(H3,24,25,26,28);2-12H,1H3,(H2,21,22,23);3*1H4
InChIKeyAXPJVUNOWNBFCM-UHFFFAOYSA-N
XLogP18.62
TPSA340.95 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001769.07
LogP ≤ 518.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide with MolForge

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Related Compounds

3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 157098388
6-(5-Cyclopenta-1,4-dien-1-yl-2-pyridinyl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[3,5-dimethyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-3-yl)phenyl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[1-(3-methyltriazol-4-yl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-methyl-6-(1-methylpyrrolidin-3-yl)-3-pyridinyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 157314748
8-chloro-2-cyclopropyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
CID 157557166
5-chloro-4-methylpyrimidin-2-amine;4-chloro-2-methyl-3-(trifluoromethyl)pyridine;2-(4,4-difluoropiperidin-1-yl)-4,5-dimethylpyrimidine;2,4-dimethyl-1H-indole;3,4-dimethylpyridazine;4,5-dimethylpyrimidin-2-amine;bis(4,5-dimethylpyrimidine);4,5-dimethylpyrimidine-2-carboxamide;4-(4,5-dimethylpyrimidin-2-yl)morpholine;4,6-dimethylquinazoline;4-(4,6-dimethylquinazolin-2-yl)morpholine;6-fluoro-2,4-dimethylquinazoline;6-fluoro-2,5-dimethylquinazoline;5-fluoro-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-fluoro-5-methylquinoline;5-methylimidazo[1,2-c]pyrimidine;4-methyl-1H-indole;4-(1-methylisoquinolin-3-yl)morpholine;1-methylpyrrolo[1,2-c]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methylquinazoline;4-(4-methylquinazolin-2-yl)morpholine;bis(4-methyl-5,6,7,8-tetrahydroquinazoline);4-methyl-1,3-thiazole;4-(4-methyl-1,3-thiazol-2-yl)morpholine;4-methyl-2-(trifluoromethyl)-1H-indole
CID 157957855
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
CID 159424582
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 159894126
2-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-N-(2-methoxyethyl)pyrimidin-2-amine;5-tert-butyl-3-methylpyridazine;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyrimidin-2-amine;3-tert-butylpyridine;5-tert-butyl-1H-pyrimidin-2-one;N-(5-tert-butylpyrimidin-2-yl)acetamide;1-chloro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-6-propan-2-ylquinazolin-2-amine;2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,2-a]pyrimidine;1-(4-propan-2-ylpiperazin-1-yl)ethanone;2-propan-2-ylpyridine;3-propan-2-ylthiophene;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 161496856
6-(5-Cyclopenta-1,4-dien-1-yl-2-pyridinyl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[3,5-dimethyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrazol-4-yl)phenyl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[1-(3-methyltriazol-4-yl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-methyl-6-(1-methylpyrrolidin-3-yl)-3-pyridinyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 161588590
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-cyclohexyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-(cyclohexen-1-yl)-2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 164974987
N-(4-chlorophenyl)-4-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxamide;[4-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone;1-[4-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 123986899
N-[(1S)-1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(4-bromo-8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-(2-methoxy-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157600677
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;cinnolin-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 157677840

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide?
The IUPAC name of 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide (CID 157262352) is 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide.
What is the SMILES notation for 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide?
The canonical SMILES for 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide is C.C.C.CC(c1cc2ccsc2c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21.CC1=CC(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)=NC1.CCn1c(CN2CCC(C)(C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.Cc1cccc2cc(CNc3nc(N)ncc3Cl)c(-c3ccccc3Cl)nc12.
What is the InChIKey of 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide?
The InChIKey is AXPJVUNOWNBFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O.C22H23N7O2S.C21H17Cl2N5.C20H16N6OS.3CH4/c1-4-34-23(19-32-13-11-28(2,3)12-14-32)29-24-26(33-15-17-35-18-16-33)30-25(31-27(24)34)22-10-6-8-20-7-5-9-21(20)22;1-14-12-18(24-13-14)27-19(30)8-10-23-21(31)28-22-26-15(2)20(32-22)16-4-6-17(7-5-16)29-11-3-9-25-29;1-12-5-4-6-13-9-14(10-25-20-17(23)11-26-21(24)28-20)19(27-18(12)13)15-7-2-3-8-16(15)22;1-12(25-11-24-16-18(21)22-10-23-19(16)25)15-9-13-7-8-28-17(13)20(27)26(15)14-5-3-2-4-6-14;;;/h5-6,8-10H,4,7,11-19H2,1-3H3;3-7,9,11-12H,8,10,13H2,1-2H3,(H,24,27,30)(H2,23,26,28,31);2-9,11H,10H2,1H3,(H3,24,25,26,28);2-12H,1H3,(H2,21,22,23);3*1H4.
What are the key properties of 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide?
5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide has a molecular weight of 1769.07 g/mol, XLogP of 18.62, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-aminopurin-9-yl)ethyl]-6-phenylthieno[2,3-c]pyridin-7-one;5-chloro-4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]pyrimidine-2,4-diamine;4-[8-[(4,4-dimethylpiperidin-1-yl)methyl]-9-ethyl-2-(1H-inden-4-yl)purin-6-yl]morpholine;methane;3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide is sourced from PubChem (CID 157262352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).