2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine

C59H79N21 — CID 157083478

IUPAC2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine
SMILESCCn1cnc2c(Nc3cccc(C)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.CCn1cnc2c(Nc3cccc(C)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21.Cc1cccc(Nc2nc(N[C@@H]3CCNC3)nc3c2ncn3C(C)C)c1
InChIInChI=1S/2C20H27N7.C19H25N7/c2*1-3-27-12-22-17-18(23-14-8-6-7-13(2)11-14)25-20(26-19(17)27)24-16-10-5-4-9-15(16)21;1-12(2)26-11-21-16-17(22-14-6-4-5-13(3)9-14)24-19(25-18(16)26)23-15-7-8-20-10-15/h2*6-8,11-12,15-16H,3-5,9-10,21H2,1-2H3,(H2,23,24,25,26);4-6,9,11-12,15,20H,7-8,10H2,1-3H3,(H2,22,23,24,25)/t15-,16+;15-,16-;15-/m011/s1
InChIKeyADUZSRZNNJCBNR-KULVOCQOSA-N
MW1082.43 g/mol
LogP10.39
Rot. Bonds15

About 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine

2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine (PubChem CID 157083478) has the molecular formula C59H79N21 and a molecular weight of 1082.43 g/mol. Its IUPAC name is 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine
PubChem CID157083478
Molecular FormulaC59H79N21
Molecular Weight1082.43 g/mol
Exact Mass1081.68
IUPAC Name2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine
SMILESCCn1cnc2c(Nc3cccc(C)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.CCn1cnc2c(Nc3cccc(C)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21.Cc1cccc(Nc2nc(N[C@@H]3CCNC3)nc3c2ncn3C(C)C)c1
InChIInChI=1S/2C20H27N7.C19H25N7/c2*1-3-27-12-22-17-18(23-14-8-6-7-13(2)11-14)25-20(26-19(17)27)24-16-10-5-4-9-15(16)21;1-12(2)26-11-21-16-17(22-14-6-4-5-13(3)9-14)24-19(25-18(16)26)23-15-7-8-20-10-15/h2*6-8,11-12,15-16H,3-5,9-10,21H2,1-2H3,(H2,23,24,25,26);4-6,9,11-12,15,20H,7-8,10H2,1-3H3,(H2,22,23,24,25)/t15-,16+;15-,16-;15-/m011/s1
InChIKeyADUZSRZNNJCBNR-KULVOCQOSA-N
XLogP10.39
TPSA267.05 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001082.43
LogP ≤ 510.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine with MolForge

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Related Compounds

Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761310
8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617
5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102589
9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
CID 71453678
8-(4-methylcyclohexyl)-N-(6-piperazin-1-yl-3-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654461
N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654463
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
CID 10115260
2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609923
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362603
2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 21362605

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine?
The IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine (CID 157083478) is 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine.
What is the SMILES notation for 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine?
The canonical SMILES for 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine is CCn1cnc2c(Nc3cccc(C)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.CCn1cnc2c(Nc3cccc(C)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21.Cc1cccc(Nc2nc(N[C@@H]3CCNC3)nc3c2ncn3C(C)C)c1.
What is the InChIKey of 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine?
The InChIKey is ADUZSRZNNJCBNR-KULVOCQOSA-N. The full InChI is InChI=1S/2C20H27N7.C19H25N7/c2*1-3-27-12-22-17-18(23-14-8-6-7-13(2)11-14)25-20(26-19(17)27)24-16-10-5-4-9-15(16)21;1-12(2)26-11-21-16-17(22-14-6-4-5-13(3)9-14)24-19(25-18(16)26)23-15-7-8-20-10-15/h2*6-8,11-12,15-16H,3-5,9-10,21H2,1-2H3,(H2,23,24,25,26);4-6,9,11-12,15,20H,7-8,10H2,1-3H3,(H2,22,23,24,25)/t15-,16+;15-,16-;15-/m011/s1.
What are the key properties of 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine?
2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine has a molecular weight of 1082.43 g/mol, XLogP of 10.39, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R,2S)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-9-ethyl-6-N-(3-methylphenyl)purine-2,6-diamine;6-N-(3-methylphenyl)-9-propan-2-yl-2-N-[(3R)-pyrrolidin-3-yl]purine-2,6-diamine is sourced from PubChem (CID 157083478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).