2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine

C73H71Cl2F2N25O2 — CID 158259062

IUPAC2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCC(N)C4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(F)cc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C26H27ClN8O.C24H24ClN9.C23H20F2N8O/c1-15-5-4-6-19(9-15)35-14-29-23-24(28-11-22-30-20-8-7-18(27)10-21(20)31-22)32-26(33-25(23)35)34-12-16(2)36-17(3)13-34;1-14-3-2-4-17(9-14)34-13-28-21-22(31-24(32-23(21)34)33-8-7-16(26)12-33)27-11-20-29-18-6-5-15(25)10-19(18)30-20;24-14-2-1-3-16(10-14)33-13-27-20-21(30-23(31-22(20)33)32-6-8-34-9-7-32)26-12-19-28-17-5-4-15(25)11-18(17)29-19/h4-10,14,16-17H,11-13H2,1-3H3,(H,30,31)(H,28,32,33);2-6,9-10,13,16H,7-8,11-12,26H2,1H3,(H,29,30)(H,27,31,32);1-5,10-11,13H,6-9,12H2,(H,28,29)(H,26,30,31)/t16-,17+;;
InChIKeyGHQMINYRAYPCOM-VWDRLOGHSA-N
MW1439.45 g/mol
LogP12.10
Rot. Bonds15

About 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine

2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 158259062) has the molecular formula C73H71Cl2F2N25O2 and a molecular weight of 1439.45 g/mol. Its IUPAC name is 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound Name2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
PubChem CID158259062
Molecular FormulaC73H71Cl2F2N25O2
Molecular Weight1439.45 g/mol
Exact Mass1437.56
IUPAC Name2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCC(N)C4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(F)cc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C26H27ClN8O.C24H24ClN9.C23H20F2N8O/c1-15-5-4-6-19(9-15)35-14-29-23-24(28-11-22-30-20-8-7-18(27)10-21(20)31-22)32-26(33-25(23)35)34-12-16(2)36-17(3)13-34;1-14-3-2-4-17(9-14)34-13-28-21-22(31-24(32-23(21)34)33-8-7-16(26)12-33)27-11-20-29-18-6-5-15(25)10-19(18)30-20;24-14-2-1-3-16(10-14)33-13-27-20-21(30-23(31-22(20)33)32-6-8-34-9-7-32)26-12-19-28-17-5-4-15(25)11-18(17)29-19/h4-10,14,16-17H,11-13H2,1-3H3,(H,30,31)(H,28,32,33);2-6,9-10,13,16H,7-8,11-12,26H2,1H3,(H,29,30)(H,27,31,32);1-5,10-11,13H,6-9,12H2,(H,28,29)(H,26,30,31)/t16-,17+;;
InChIKeyGHQMINYRAYPCOM-VWDRLOGHSA-N
XLogP12.10
TPSA307.13 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001439.45
LogP ≤ 512.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine with MolForge

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Related Compounds

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine
CID 70679344
bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 123520442
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol
CID 157169251
4-chloro-6-methyl-2-pyridin-2-yl-1H-benzimidazole;4,6-dichloro-2-pyridin-2-yl-1H-benzimidazole;N,N-dimethyl-2-pyridin-2-yl-3H-benzimidazol-5-amine;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-piperidin-1-yl-2-pyridin-2-yl-1H-benzimidazole;4-(2-pyridin-2-yl-3H-benzimidazol-5-yl)morpholine;2-pyridin-2-yl-6-pyrrolidin-1-yl-1H-benzimidazole;2-pyridin-2-yl-4-(trifluoromethyl)-1H-benzimidazole
CID 157321799
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)
CID 157491563
(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 158062437
4-(6-chloro-2-methylbenzimidazol-1-yl)-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one;6-(5-chloro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(6-chloro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(2-ethyl-5-fluorobenzimidazol-1-yl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-diamine;6-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-diamine;6-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158125607
potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate
CID 158666443
4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;2-[[6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;N-[6-(2-methylbenzimidazol-1-yl)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]hydroxylamine
CID 158811259
CID 159079625
CID 159079625
N-(6-chloro-3-pyridinyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-[6-fluoro-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(1H-indol-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(6-methoxy-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 159631202
(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol
CID 159944269

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine (CID 158259062) is 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine is Cc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCC(N)C4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(F)cc5[nH]4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is GHQMINYRAYPCOM-VWDRLOGHSA-N. The full InChI is InChI=1S/C26H27ClN8O.C24H24ClN9.C23H20F2N8O/c1-15-5-4-6-19(9-15)35-14-29-23-24(28-11-22-30-20-8-7-18(27)10-21(20)31-22)32-26(33-25(23)35)34-12-16(2)36-17(3)13-34;1-14-3-2-4-17(9-14)34-13-28-21-22(31-24(32-23(21)34)33-8-7-16(26)12-33)27-11-20-29-18-6-5-15(25)10-19(18)30-20;24-14-2-1-3-16(10-14)33-13-27-20-21(30-23(31-22(20)33)32-6-8-34-9-7-32)26-12-19-28-17-5-4-15(25)11-18(17)29-19/h4-10,14,16-17H,11-13H2,1-3H3,(H,30,31)(H,28,32,33);2-6,9-10,13,16H,7-8,11-12,26H2,1H3,(H,29,30)(H,27,31,32);1-5,10-11,13H,6-9,12H2,(H,28,29)(H,26,30,31)/t16-,17+;;.
What are the key properties of 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 1439.45 g/mol, XLogP of 12.10, 15 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 158259062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).