2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid

C83H112Cl2N28O14 — CID 157468140

About 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid

2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid (PubChem CID 157468140) has the molecular formula C83H112Cl2N28O14 and a molecular weight of 1796.90 g/mol. Its IUPAC name is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
• PubChem CID: 157468140
• Molecular Formula: C83H112Cl2N28O14
• Molecular Weight: 1796.90 g/mol
• Exact Mass: 1794.83
• IUPAC Name: 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1.CC(C)(C)OC(=O)n1cnc2c(Cl)nc(N)nc21.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1
• InChI: InChI=1S/C25H34N6O4.C23H30N6O4.C15H24N6O2.2C10H12ClN5O2/c1-6-7-11-14-31(24(34)35-25(2,3)4)23-27-21(29(5)15-18-12-9-8-10-13-18)20-22(28-23)30(17-26-20)16-19(32)33;1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31;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;1-10(2,3)18-9(17)16-4-13-5-6(11)14-8(12)15-7(5)16;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h8-10,12-13,17H,6-7,11,14-16H2,1-5H3,(H,32,33);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20);4H,1-3H3,(H2,12,14,15);4H,1-3H3,(H2,12,13,14,15,16,17)
• InChIKey: BUSGHHBLWXYUSA-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 529.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.90
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

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 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?

The IUPAC name of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid (CID 157468140) is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid.

What is the SMILES notation for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?

The canonical SMILES for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid is CC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1.CC(C)(C)OC(=O)n1cnc2c(Cl)nc(N)nc21.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1.

What is the InChIKey of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?

The InChIKey is BUSGHHBLWXYUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4.C23H30N6O4.C15H24N6O2.2C10H12ClN5O2/c1-6-7-11-14-31(24(34)35-25(2,3)4)23-27-21(29(5)15-18-12-9-8-10-13-18)20-22(28-23)30(17-26-20)16-19(32)33;1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31;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;1-10(2,3)18-9(17)16-4-13-5-6(11)14-8(12)15-7(5)16;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h8-10,12-13,17H,6-7,11,14-16H2,1-5H3,(H,32,33);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20);4H,1-3H3,(H2,12,14,15);4H,1-3H3,(H2,12,13,14,15,16,17).

What are the key properties of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?

2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid has a molecular weight of 1796.90 g/mol, XLogP of 15.60, 29 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 157468140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).