2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid

C57H82N18O6 — CID 158286565

About 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid

2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 158286565) has the molecular formula C57H82N18O6 and a molecular weight of 1115.40 g/mol. Its IUPAC name is 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid
• PubChem CID: 158286565
• Molecular Formula: C57H82N18O6
• Molecular Weight: 1115.40 g/mol
• Exact Mass: 1114.67
• IUPAC Name: 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid
• SMILES: C=CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCC(C)C)c2ncn(CC(=O)O)c2n1
• InChI: InChI=1S/C23H28N6O2.C18H28N6O2.C16H26N6O2/c1-2-12-24-21-20-22(29(15-26-20)14-19(30)31)28-23(27-21)25-13-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26;1-4-5-6-7-17-16-20-14(18-8-11(2)3)13-15(21-16)22(10-19-13)9-12(23)24/h2,8-11,15,17H,1,3-7,12-14H2,(H,30,31)(H2,24,25,27,28);12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23);10-11H,4-9H2,1-3H3,(H,23,24)(H2,17,18,20,21)
• InChIKey: GKVSLWJPFJGWDZ-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 314.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.40
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?

The IUPAC name of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid (CID 158286565) is 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid.

What is the SMILES notation for 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?

The canonical SMILES for 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid is C=CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCC(C)C)c2ncn(CC(=O)O)c2n1.

What is the InChIKey of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?

The InChIKey is GKVSLWJPFJGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.C18H28N6O2.C16H26N6O2/c1-2-12-24-21-20-22(29(15-26-20)14-19(30)31)28-23(27-21)25-13-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26;1-4-5-6-7-17-16-20-14(18-8-11(2)3)13-15(21-16)22(10-19-13)9-12(23)24/h2,8-11,15,17H,1,3-7,12-14H2,(H,30,31)(H2,24,25,27,28);12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23);10-11H,4-9H2,1-3H3,(H,23,24)(H2,17,18,20,21).

What are the key properties of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?

2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 1115.40 g/mol, XLogP of 10.01, 28 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 158286565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).