2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

C96H130N24O15 — CID 157058967

About 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (PubChem CID 157058967) has the molecular formula C96H130N24O15 and a molecular weight of 1860.25 g/mol. Its IUPAC name is 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
• PubChem CID: 157058967
• Molecular Formula: C96H130N24O15
• Molecular Weight: 1860.25 g/mol
• Exact Mass: 1859.01
• IUPAC Name: 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
• SMILES: CCCCCN(C(=O)OC(C)(C)C)c1nc(NC(C)C)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(NC3CCCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C26H34N6O2.C25H32N6O2.C23H28N6O7.C22H36N6O4/c33-22(34)16-32-17-28-23-24(29-21-9-5-2-6-10-21)30-26(31-25(23)32)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19;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;1-5-6-7-11-28(22(32)36-23(2,3)4)21-25-19-18(24-14-27(19)13-17(30)31)20(26-21)35-16-10-8-9-15(12-16)29(33)34;1-8-10-11-12-28(21(30)32-22(5,6)7)20-25-18(24-15(3)4)17-19(26-20)27(14-23-17)13-16(29)31-9-2/h11-14,17,19,21H,1-10,15-16H2,(H,33,34)(H2,27,29,30,31);10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30);8-10,12,14H,5-7,11,13H2,1-4H3,(H,30,31);14-15H,8-13H2,1-7H3,(H,24,25,26)
• InChIKey: ABCDCFNCFWMSGH-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 484.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1860.25
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?

The IUPAC name of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (CID 157058967) is 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid.

What is the SMILES notation for 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?

The canonical SMILES for 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(NC(C)C)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(NC3CCCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.

What is the InChIKey of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?

The InChIKey is ABCDCFNCFWMSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2.C25H32N6O2.C23H28N6O7.C22H36N6O4/c33-22(34)16-32-17-28-23-24(29-21-9-5-2-6-10-21)30-26(31-25(23)32)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19;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;1-5-6-7-11-28(22(32)36-23(2,3)4)21-25-19-18(24-14-27(19)13-17(30)31)20(26-21)35-16-10-8-9-15(12-16)29(33)34;1-8-10-11-12-28(21(30)32-22(5,6)7)20-25-18(24-15(3)4)17-19(26-20)27(14-23-17)13-16(29)31-9-2/h11-14,17,19,21H,1-10,15-16H2,(H,33,34)(H2,27,29,30,31);10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30);8-10,12,14H,5-7,11,13H2,1-4H3,(H,30,31);14-15H,8-13H2,1-7H3,(H,24,25,26).

What are the key properties of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?

2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid has a molecular weight of 1860.25 g/mol, XLogP of 18.92, 36 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 157058967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).