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

C29H38N10O3 — CID 162737193

About 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide

5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 162737193) has the molecular formula C29H38N10O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 162737193
• Molecular Formula: C29H38N10O3
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.31
• IUPAC Name: 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)c5cnc(N)cn5)CC4)cc3)c2n1
• InChI: InChI=1S/C29H38N10O3/c1-2-3-14-42-28-36-25(31)24-26(37-28)39(29(41)35-24)18-21-6-4-20(5-7-21)17-38-12-9-19(10-13-38)8-11-32-27(40)22-15-34-23(30)16-33-22/h4-7,15-16,19H,2-3,8-14,17-18H2,1H3,(H2,30,34)(H,32,40)(H,35,41)(H2,31,36,37)
• InChIKey: VXABQFPODWTDBT-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 182.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide (CID 162737193) is 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)c5cnc(N)cn5)CC4)cc3)c2n1.

What is the InChIKey of 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is VXABQFPODWTDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N10O3/c1-2-3-14-42-28-36-25(31)24-26(37-28)39(29(41)35-24)18-21-6-4-20(5-7-21)17-38-12-9-19(10-13-38)8-11-32-27(40)22-15-34-23(30)16-33-22/h4-7,15-16,19H,2-3,8-14,17-18H2,1H3,(H2,30,34)(H,32,40)(H,35,41)(H2,31,36,37).

What are the key properties of 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 574.69 g/mol, XLogP of 2.33, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 162737193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).