6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one

C117H133F2N35O7 — CID 157103423

IUPAC6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCC5CCC5)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCC5CCOCC5)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCC(C)C)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCC(F)F)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCCO)cc4)nc3)c2n1
InChIInChI=1S/C25H29N7O2.C24H27N7O.C24H29N7O.C22H23F2N7O.C22H25N7O2/c1-16-28-23(26)22-24(29-16)32(25(33)31-22)15-19-6-9-21(27-14-19)30-20-7-4-17(5-8-20)2-3-18-10-12-34-13-11-18;1-15-27-22(25)21-23(28-15)31(24(32)30-21)14-18-9-12-20(26-13-18)29-19-10-7-17(8-11-19)6-5-16-3-2-4-16;1-15(2)5-4-6-17-7-10-19(11-8-17)29-20-12-9-18(13-26-20)14-31-23-21(30-24(31)32)22(25)27-16(3)28-23;1-13-27-20(25)19-21(28-13)31(22(32)30-19)12-15-7-10-18(26-11-15)29-16-8-5-14(6-9-16)3-2-4-17(23)24;1-14-25-20(23)19-21(26-14)29(22(31)28-19)13-16-7-10-18(24-12-16)27-17-8-5-15(6-9-17)4-2-3-11-30/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,27,30)(H,31,33)(H2,26,28,29);7-13,16H,2-6,14H2,1H3,(H,26,29)(H,30,32)(H2,25,27,28);7-13,15H,4-6,14H2,1-3H3,(H,26,29)(H,30,32)(H2,25,27,28);5-11,17H,2-4,12H2,1H3,(H,26,29)(H,30,32)(H2,25,27,28);5-10,12,30H,2-4,11,13H2,1H3,(H,24,27)(H,28,31)(H2,23,25,26)
InChIKeyAGAJRIBMFJFSRT-UHFFFAOYSA-N
MW2179.58 g/mol
LogP17.96
Rot. Bonds38

About 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 157103423) has the molecular formula C117H133F2N35O7 and a molecular weight of 2179.58 g/mol. Its IUPAC name is 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID157103423
Molecular FormulaC117H133F2N35O7
Molecular Weight2179.58 g/mol
Exact Mass2178.11
IUPAC Name6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCC5CCC5)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCC5CCOCC5)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCC(C)C)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCC(F)F)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCCO)cc4)nc3)c2n1
InChIInChI=1S/C25H29N7O2.C24H27N7O.C24H29N7O.C22H23F2N7O.C22H25N7O2/c1-16-28-23(26)22-24(29-16)32(25(33)31-22)15-19-6-9-21(27-14-19)30-20-7-4-17(5-8-20)2-3-18-10-12-34-13-11-18;1-15-27-22(25)21-23(28-15)31(24(32)30-21)14-18-9-12-20(26-13-18)29-19-10-7-17(8-11-19)6-5-16-3-2-4-16;1-15(2)5-4-6-17-7-10-19(11-8-17)29-20-12-9-18(13-26-20)14-31-23-21(30-24(31)32)22(25)27-16(3)28-23;1-13-27-20(25)19-21(28-13)31(22(32)30-19)12-15-7-10-18(26-11-15)29-16-8-5-14(6-9-16)3-2-4-17(23)24;1-14-25-20(23)19-21(26-14)29(22(31)28-19)13-16-7-10-18(24-12-16)27-17-8-5-15(6-9-17)4-2-3-11-30/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,27,30)(H,31,33)(H2,26,28,29);7-13,16H,2-6,14H2,1H3,(H,26,29)(H,30,32)(H2,25,27,28);7-13,15H,4-6,14H2,1-3H3,(H,26,29)(H,30,32)(H2,25,27,28);5-11,17H,2-4,12H2,1H3,(H,26,29)(H,30,32)(H2,25,27,28);5-10,12,30H,2-4,11,13H2,1H3,(H,24,27)(H,28,31)(H2,23,25,26)
InChIKeyAGAJRIBMFJFSRT-UHFFFAOYSA-N
XLogP17.96
TPSA602.01 Ų
H-Bond Donors16
H-Bond Acceptors37
Rotatable Bonds38
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002179.58
LogP ≤ 517.96
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylazetidin-3-yl)ethanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 157471438
8-Benzyl-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrimidin-5-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
CID 157592768
9-[[3,5-Difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157615684
CID 157979426
CID 157979426
6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 157988941
N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 158030610
6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine
CID 158109395
N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;3-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-1-yl]propan-1-ol;3-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-1-yl]propan-1-ol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 158913992
(5S)-4,4-dideuterio-5-propan-2-yl-3-(trideuteriomethyl)-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(4S,5S)-1,5-dimethyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(4S,5R)-1,5-dimethyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(4S,5S)-4-methyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 158961294
6-amino-9-[[6-[4-[2-(2-bicyclo[1.1.1]pentanyl)ethyl]phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(2-cyclopentylethyl)phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-[2-(3,3-difluorocyclobutyl)ethyl]phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-(4-pentylphenoxy)-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(3-phenylpropyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 159075026
CID 159079625
CID 159079625
2-[2-(2-Hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 159377202

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (CID 157103423) is 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCC5CCC5)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCC5CCOCC5)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCC(C)C)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCC(F)F)cc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CCCCO)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is AGAJRIBMFJFSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2.C24H27N7O.C24H29N7O.C22H23F2N7O.C22H25N7O2/c1-16-28-23(26)22-24(29-16)32(25(33)31-22)15-19-6-9-21(27-14-19)30-20-7-4-17(5-8-20)2-3-18-10-12-34-13-11-18;1-15-27-22(25)21-23(28-15)31(24(32)30-21)14-18-9-12-20(26-13-18)29-19-10-7-17(8-11-19)6-5-16-3-2-4-16;1-15(2)5-4-6-17-7-10-19(11-8-17)29-20-12-9-18(13-26-20)14-31-23-21(30-24(31)32)22(25)27-16(3)28-23;1-13-27-20(25)19-21(28-13)31(22(32)30-19)12-15-7-10-18(26-11-15)29-16-8-5-14(6-9-16)3-2-4-17(23)24;1-14-25-20(23)19-21(26-14)29(22(31)28-19)13-16-7-10-18(24-12-16)27-17-8-5-15(6-9-17)4-2-3-11-30/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,27,30)(H,31,33)(H2,26,28,29);7-13,16H,2-6,14H2,1H3,(H,26,29)(H,30,32)(H2,25,27,28);7-13,15H,4-6,14H2,1-3H3,(H,26,29)(H,30,32)(H2,25,27,28);5-11,17H,2-4,12H2,1H3,(H,26,29)(H,30,32)(H2,25,27,28);5-10,12,30H,2-4,11,13H2,1H3,(H,24,27)(H,28,31)(H2,23,25,26).
What are the key properties of 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 2179.58 g/mol, XLogP of 17.96, 38 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[6-[4-(2-cyclobutylethyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4,4-difluorobutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(4-hydroxybutyl)anilino]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)anilino]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-[2-(oxan-4-yl)ethyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 157103423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).