2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

C133H171N33O14S4 — CID 158305343

IUPAC2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
SMILESCC(=O)N1CC(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)C1.CC1(C)c2cnc(NC3CCS(=O)(=O)C3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.C[C@H](NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C)c1ccccc1.Cc1cccc([C@@H](C)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2C)c1.Cc1cccc([C@@H](C)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2C2CC2)c1.Cn1ccc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)n1.S.S.S
InChIInChI=1S/C24H31N5O2.C23H25N5O.C22H28N6O3.C22H29N5O2.C21H25N7O2.C21H27N5O4S.3H2S/c1-15-4-3-5-18(12-15)16(2)26-24(30)29-14-21-20(22(29)17-6-7-17)13-25-23(28-21)27-19-8-10-31-11-9-19;1-16(17-10-6-4-7-11-17)25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-18-12-8-5-9-13-18;1-14(30)27-10-16(11-27)24-20-23-9-17-18(25-20)12-28(22(17,2)3)21(31)26-19(13-29)15-7-5-4-6-8-15;1-14-5-4-6-17(11-14)15(2)24-22(28)27-13-20-19(16(27)3)12-23-21(26-20)25-18-7-9-29-10-8-18;1-21(2)15-11-22-19(25-18-9-10-27(3)26-18)23-16(15)12-28(21)20(30)24-17(13-29)14-7-5-4-6-8-14;1-21(2)16-10-22-19(23-15-8-9-31(29,30)13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14;;;/h3-5,12-13,16-17,19,22H,6-11,14H2,1-2H3,(H,26,30)(H,25,27,28);4-14,16H,15H2,1-3H3,(H,25,29)(H,24,26,27);4-9,16,19,29H,10-13H2,1-3H3,(H,26,31)(H,23,24,25);4-6,11-12,15-16,18H,7-10,13H2,1-3H3,(H,24,28)(H,23,25,26);4-11,17,29H,12-13H2,1-3H3,(H,24,30)(H,22,23,25,26);3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24);3*1H2/t16-,22?;16-;19-;15-,16?;17-;15?,18-;;;/m101111.../s1
InChIKeyGNABCATUHCJZLO-DCFKMBBKSA-N
MW2584.32 g/mol
LogP18.55
Rot. Bonds28

About 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (PubChem CID 158305343) has the molecular formula C133H171N33O14S4 and a molecular weight of 2584.32 g/mol. Its IUPAC name is 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

Molecular Properties

Compound Name2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
PubChem CID158305343
Molecular FormulaC133H171N33O14S4
Molecular Weight2584.32 g/mol
Exact Mass2582.26
IUPAC Name2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
SMILESCC(=O)N1CC(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)C1.CC1(C)c2cnc(NC3CCS(=O)(=O)C3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.C[C@H](NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C)c1ccccc1.Cc1cccc([C@@H](C)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2C)c1.Cc1cccc([C@@H](C)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2C2CC2)c1.Cn1ccc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)n1.S.S.S
InChIInChI=1S/C24H31N5O2.C23H25N5O.C22H28N6O3.C22H29N5O2.C21H25N7O2.C21H27N5O4S.3H2S/c1-15-4-3-5-18(12-15)16(2)26-24(30)29-14-21-20(22(29)17-6-7-17)13-25-23(28-21)27-19-8-10-31-11-9-19;1-16(17-10-6-4-7-11-17)25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-18-12-8-5-9-13-18;1-14(30)27-10-16(11-27)24-20-23-9-17-18(25-20)12-28(22(17,2)3)21(31)26-19(13-29)15-7-5-4-6-8-15;1-14-5-4-6-17(11-14)15(2)24-22(28)27-13-20-19(16(27)3)12-23-21(26-20)25-18-7-9-29-10-8-18;1-21(2)15-11-22-19(25-18-9-10-27(3)26-18)23-16(15)12-28(21)20(30)24-17(13-29)14-7-5-4-6-8-14;1-21(2)16-10-22-19(23-15-8-9-31(29,30)13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14;;;/h3-5,12-13,16-17,19,22H,6-11,14H2,1-2H3,(H,26,30)(H,25,27,28);4-14,16H,15H2,1-3H3,(H,25,29)(H,24,26,27);4-9,16,19,29H,10-13H2,1-3H3,(H,26,31)(H,23,24,25);4-6,11-12,15-16,18H,7-10,13H2,1-3H3,(H,24,28)(H,23,25,26);4-11,17,29H,12-13H2,1-3H3,(H,24,30)(H,22,23,25,26);3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24);3*1H2/t16-,22?;16-;19-;15-,16?;17-;15?,18-;;;/m101111.../s1
InChIKeyGNABCATUHCJZLO-DCFKMBBKSA-N
XLogP18.55
TPSA572.32 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002584.32
LogP ≤ 518.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Analyze 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane with MolForge

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Related Compounds

N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-amine;N-(1,1-dioxothian-4-yl)-3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-amine;4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]methanol;3-(3-methylphenyl)-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-6-amine;3-(3-methylphenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 157131584
1-[1-[[(1S,2R)-2-fluorocyclopropyl]methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-(2-methylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 157494718
2-[4-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-(4-methylsulfanylphenyl)cyclohexyl]acetonitrile;N,N-dimethyl-2-[2-[4-[2-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetamide;2-[1-(4-methylsulfanylphenyl)-4-[2-[[1-[2-(4-morpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexyl]acetonitrile;[1-(4-methylsulfanylphenyl)-4-[2-[[1-[2-(4-morpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexyl]methanol;2-[4-(4-methylsulfanylphenyl)-1-[2-[[1-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]acetonitrile
CID 157679164
5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-N-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;methane;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(2-methylpropylsulfonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2-methyl-5-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridine;N-[5-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]acetamide
CID 158228491
[1-[[1-[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methanol;N-[1-[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropanamide;6-bromo-5-[1-[(1,1-dioxothian-3-yl)amino]ethyl]-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methylquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 159111534
[7-Amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159115507
bis(N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine);1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
CID 159482929
N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-amine;bis(1-methyl-4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol);4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;3-(3-methylphenyl)-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 159505167
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 159969173
(5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 159991756
1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 160130072
N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-amine;1-methyl-4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;3-(3-methylphenyl)-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 160132095

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The IUPAC name of 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (CID 158305343) is 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.
What is the SMILES notation for 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The canonical SMILES for 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is CC(=O)N1CC(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)C1.CC1(C)c2cnc(NC3CCS(=O)(=O)C3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.C[C@H](NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C)c1ccccc1.Cc1cccc([C@@H](C)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2C)c1.Cc1cccc([C@@H](C)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2C2CC2)c1.Cn1ccc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)n1.S.S.S.
What is the InChIKey of 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The InChIKey is GNABCATUHCJZLO-DCFKMBBKSA-N. The full InChI is InChI=1S/C24H31N5O2.C23H25N5O.C22H28N6O3.C22H29N5O2.C21H25N7O2.C21H27N5O4S.3H2S/c1-15-4-3-5-18(12-15)16(2)26-24(30)29-14-21-20(22(29)17-6-7-17)13-25-23(28-21)27-19-8-10-31-11-9-19;1-16(17-10-6-4-7-11-17)25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-18-12-8-5-9-13-18;1-14(30)27-10-16(11-27)24-20-23-9-17-18(25-20)12-28(22(17,2)3)21(31)26-19(13-29)15-7-5-4-6-8-15;1-14-5-4-6-17(11-14)15(2)24-22(28)27-13-20-19(16(27)3)12-23-21(26-20)25-18-7-9-29-10-8-18;1-21(2)15-11-22-19(25-18-9-10-27(3)26-18)23-16(15)12-28(21)20(30)24-17(13-29)14-7-5-4-6-8-14;1-21(2)16-10-22-19(23-15-8-9-31(29,30)13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14;;;/h3-5,12-13,16-17,19,22H,6-11,14H2,1-2H3,(H,26,30)(H,25,27,28);4-14,16H,15H2,1-3H3,(H,25,29)(H,24,26,27);4-9,16,19,29H,10-13H2,1-3H3,(H,26,31)(H,23,24,25);4-6,11-12,15-16,18H,7-10,13H2,1-3H3,(H,24,28)(H,23,25,26);4-11,17,29H,12-13H2,1-3H3,(H,24,30)(H,22,23,25,26);3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24);3*1H2/t16-,22?;16-;19-;15-,16?;17-;15?,18-;;;/m101111.../s1.
What are the key properties of 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane has a molecular weight of 2584.32 g/mol, XLogP of 18.55, 28 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylazetidin-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-cyclopropyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(1,1-dioxothiolan-3-yl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is sourced from PubChem (CID 158305343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).