2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid

C32H41N7O4 — CID 69136397

About 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid

2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid (PubChem CID 69136397) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid
• PubChem CID: 69136397
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCc3ccccc3N(Cc3cccc(CC(=O)O)c3)C3CCNCC3)c2n1
• InChI: InChI=1S/C32H41N7O4/c1-2-3-18-43-31-36-29(33)28-30(37-31)38(32(42)35-28)17-7-11-24-10-4-5-12-26(24)39(25-13-15-34-16-14-25)21-23-9-6-8-22(19-23)20-27(40)41/h4-6,8-10,12,19,25,34H,2-3,7,11,13-18,20-21H2,1H3,(H,35,42)(H,40,41)(H2,33,36,37)
• InChIKey: NBNQMUQXCPCPHV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 151.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid (CID 69136397) is 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCCc3ccccc3N(Cc3cccc(CC(=O)O)c3)C3CCNCC3)c2n1.

What is the InChIKey of 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid?

The InChIKey is NBNQMUQXCPCPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-2-3-18-43-31-36-29(33)28-30(37-31)38(32(42)35-28)17-7-11-24-10-4-5-12-26(24)39(25-13-15-34-16-14-25)21-23-9-6-8-22(19-23)20-27(40)41/h4-6,8-10,12,19,25,34H,2-3,7,11,13-18,20-21H2,1H3,(H,35,42)(H,40,41)(H2,33,36,37).

What are the key properties of 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid?

2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid has a molecular weight of 587.73 g/mol, XLogP of 3.90, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 69136397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).