4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide

C32H42N8O4 — CID 162390747

About 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide

4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide (PubChem CID 162390747) has the molecular formula C32H42N8O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
• PubChem CID: 162390747
• Molecular Formula: C32H42N8O4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.33
• IUPAC Name: 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)c5ccc(N)c(OC)c5)CC4)cc3)c2n1
• InChI: InChI=1S/C32H42N8O4/c1-3-4-17-44-31-37-28(34)27-29(38-31)40(32(42)36-27)20-23-7-5-22(6-8-23)19-39-15-12-21(13-16-39)11-14-35-30(41)24-9-10-25(33)26(18-24)43-2/h5-10,18,21H,3-4,11-17,19-20,33H2,1-2H3,(H,35,41)(H,36,42)(H2,34,37,38)
• InChIKey: RSFYVCXOORNPSU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 166.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide?

The IUPAC name of 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide (CID 162390747) is 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide.

What is the SMILES notation for 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide?

The canonical SMILES for 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)c5ccc(N)c(OC)c5)CC4)cc3)c2n1.

What is the InChIKey of 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide?

The InChIKey is RSFYVCXOORNPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O4/c1-3-4-17-44-31-37-28(34)27-29(38-31)40(32(42)36-27)20-23-7-5-22(6-8-23)19-39-15-12-21(13-16-39)11-14-35-30(41)24-9-10-25(33)26(18-24)43-2/h5-10,18,21H,3-4,11-17,19-20,33H2,1-2H3,(H,35,41)(H,36,42)(H2,34,37,38).

What are the key properties of 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide?

4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide has a molecular weight of 602.74 g/mol, XLogP of 3.55, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 162390747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).