2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid

C66H92N18O6 — CID 158297308

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
SMILESCCCCCCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H36N6O2.C25H32N6O2.C15H24N6O2/c1-2-3-4-8-15-27-24-23-25(32(18-29-23)17-22(33)34)31-26(30-24)28-16-19-11-13-21(14-12-19)20-9-6-5-7-10-20;32-21(33)15-31-16-27-22-23(28-20-8-4-5-9-20)29-25(30-24(22)31)26-14-17-10-12-19(13-11-17)18-6-2-1-3-7-18;1-4-5-6-7-16-15-19-13(18-10(2)3)12-14(20-15)21(9-17-12)8-11(22)23/h11-14,18,20H,2-10,15-17H2,1H3,(H,33,34)(H2,27,28,30,31);10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30);9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20)
InChIKeyGMBMMFLGICLIOH-UHFFFAOYSA-N
MW1233.58 g/mol
LogP12.82
Rot. Bonds29

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid (PubChem CID 158297308) has the molecular formula C66H92N18O6 and a molecular weight of 1233.58 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
PubChem CID158297308
Molecular FormulaC66H92N18O6
Molecular Weight1233.58 g/mol
Exact Mass1232.74
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
SMILESCCCCCCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H36N6O2.C25H32N6O2.C15H24N6O2/c1-2-3-4-8-15-27-24-23-25(32(18-29-23)17-22(33)34)31-26(30-24)28-16-19-11-13-21(14-12-19)20-9-6-5-7-10-20;32-21(33)15-31-16-27-22-23(28-20-8-4-5-9-20)29-25(30-24(22)31)26-14-17-10-12-19(13-11-17)18-6-2-1-3-7-18;1-4-5-6-7-16-15-19-13(18-10(2)3)12-14(20-15)21(9-17-12)8-11(22)23/h11-14,18,20H,2-10,15-17H2,1H3,(H,33,34)(H2,27,28,30,31);10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30);9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20)
InChIKeyGMBMMFLGICLIOH-UHFFFAOYSA-N
XLogP12.82
TPSA314.88 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.58
LogP ≤ 512.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid with MolForge

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Related Compounds

2-(2-((tert-butoxycarbonyl)(4-cyclohexylbenzyl)amino)-6-(isopentylamino)-9H-purin-9-yl)acetic acid
CID 46869118
2-(6-(benzylamino)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53317803
2-(2-((4-cyclohexylbenzyl)amino)-6-(cyclopentylamino)-9H-purin-9-yl)acetic acid
CID 53317806
2-(6-(benzyl(methyl)amino)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53320332
2-(2-((4-cyclohexylbenzyl)amino)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53321740
2-(2-((4-cyclohexylbenzyl)amino)-6-((4-fluorophenyl)amino)-9H-purin-9-yl)acetic acid
CID 53325721
2-(2-((4-cyclohexylbenzyl)amino)-6-(isobutylamino)-9H-purin-9-yl)acetic acid
CID 53326883
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[3-phenylpiperidin-1-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90317711
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-cyclohexylpiperidin-1-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318031
8-Biphenyl-4-yl-6-{[(1r)-1-cyclobutylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318062
6-{[(1r)-1-Cyclobutyl-4-(4-methylpiperazin-l-yl)butyl]amino}-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318336
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-8-{2-[3-(trifluoromethyl) benzyl]-piperidin-1-yl}-7h-purine-2-carboxylic acid
CID 90318394

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid (CID 158297308) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid is CCCCCCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
The InChIKey is GMBMMFLGICLIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2.C25H32N6O2.C15H24N6O2/c1-2-3-4-8-15-27-24-23-25(32(18-29-23)17-22(33)34)31-26(30-24)28-16-19-11-13-21(14-12-19)20-9-6-5-7-10-20;32-21(33)15-31-16-27-22-23(28-20-8-4-5-9-20)29-25(30-24(22)31)26-14-17-10-12-19(13-11-17)18-6-2-1-3-7-18;1-4-5-6-7-16-15-19-13(18-10(2)3)12-14(20-15)21(9-17-12)8-11(22)23/h11-14,18,20H,2-10,15-17H2,1H3,(H,33,34)(H2,27,28,30,31);10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30);9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid has a molecular weight of 1233.58 g/mol, XLogP of 12.82, 29 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 158297308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).