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

C28H42N8O3 — CID 162737117

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

N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide (PubChem CID 162737117) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
• PubChem CID: 162737117
• Molecular Formula: C28H42N8O3
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.34
• IUPAC Name: N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)CCNC)CC4)cc3)c2n1
• InChI: InChI=1S/C28H42N8O3/c1-3-4-17-39-27-33-25(29)24-26(34-27)36(28(38)32-24)19-22-7-5-21(6-8-22)18-35-15-11-20(12-16-35)9-14-31-23(37)10-13-30-2/h5-8,20,30H,3-4,9-19H2,1-2H3,(H,31,37)(H,32,38)(H2,29,33,34)
• InChIKey: NVZNOGRXLPJMED-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 143.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	2.26
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 N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide?

The IUPAC name of N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide (CID 162737117) is N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide.

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

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

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

The InChIKey is NVZNOGRXLPJMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O3/c1-3-4-17-39-27-33-25(29)24-26(34-27)36(28(38)32-24)19-22-7-5-21(6-8-22)18-35-15-11-20(12-16-35)9-14-31-23(37)10-13-30-2/h5-8,20,30H,3-4,9-19H2,1-2H3,(H,31,37)(H,32,38)(H2,29,33,34).

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

N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide has a molecular weight of 538.70 g/mol, XLogP of 2.26, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide is sourced from PubChem (CID 162737117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).