ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate

C111H152N24O16 — CID 159780107

About ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate (PubChem CID 159780107) has the molecular formula C111H152N24O16 and a molecular weight of 2078.59 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate
• PubChem CID: 159780107
• Molecular Formula: C111H152N24O16
• Molecular Weight: 2078.59 g/mol
• Exact Mass: 2077.18
• IUPAC Name: ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate
• SMILES: CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCCC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C34H42N6O4.C29H32N6O3.C24H38N6O5.C24H40N6O4/c1-5-43-28(41)22-39-23-36-29-30(35-20-24-12-8-6-9-13-24)37-32(38-31(29)39)40(33(42)44-34(2,3)4)21-25-16-18-27(19-17-25)26-14-10-7-11-15-26;1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-6-8-9-12-30(23(32)35-24(3,4)5)22-27-20(26-17-10-13-33-14-11-17)19-21(28-22)29(16-25-19)15-18(31)34-7-2;1-8-10-11-14-30(23(32)34-24(5,6)7)22-27-20(25-13-12-17(3)4)19-21(28-22)29(16-26-19)15-18(31)33-9-2/h6,8-9,12-13,16-19,23,26H,5,7,10-11,14-15,20-22H2,1-4H3,(H,35,37,38);3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);16-17H,6-15H2,1-5H3,(H,26,27,28);16-17H,8-15H2,1-7H3,(H,25,27,28)
• InChIKey: NHGBSPITVDLDMI-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 454.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 41
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.59
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate?

The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate (CID 159780107) is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate.

What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate?

The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate is CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCCC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.

What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate?

The InChIKey is NHGBSPITVDLDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4.C29H32N6O3.C24H38N6O5.C24H40N6O4/c1-5-43-28(41)22-39-23-36-29-30(35-20-24-12-8-6-9-13-24)37-32(38-31(29)39)40(33(42)44-34(2,3)4)21-25-16-18-27(19-17-25)26-14-10-7-11-15-26;1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-6-8-9-12-30(23(32)35-24(3,4)5)22-27-20(26-17-10-13-33-14-11-17)19-21(28-22)29(16-25-19)15-18(31)34-7-2;1-8-10-11-14-30(23(32)34-24(5,6)7)22-27-20(25-13-12-17(3)4)19-21(28-22)29(16-26-19)15-18(31)33-9-2/h6,8-9,12-13,16-19,23,26H,5,7,10-11,14-15,20-22H2,1-4H3,(H,35,37,38);3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);16-17H,6-15H2,1-5H3,(H,26,27,28);16-17H,8-15H2,1-7H3,(H,25,27,28).

What are the key properties of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate?

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate has a molecular weight of 2078.59 g/mol, XLogP of 20.98, 41 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetate is sourced from PubChem (CID 159780107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).