5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide

C30H39N9O3 — CID 154682708

About 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide

5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 154682708) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 154682708
• Molecular Formula: C30H39N9O3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.32
• IUPAC Name: 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
• SMILES: CCCCOc1cc2c([nH]c(=O)n2Cc2ccc(CN3CCC(CCNC(=O)c4cnc(N)cn4)CC3)cc2)c(N)n1
• InChI: InChI=1S/C30H39N9O3/c1-2-3-14-42-26-15-24-27(28(32)36-26)37-30(41)39(24)19-22-6-4-21(5-7-22)18-38-12-9-20(10-13-38)8-11-33-29(40)23-16-35-25(31)17-34-23/h4-7,15-17,20H,2-3,8-14,18-19H2,1H3,(H2,31,35)(H2,32,36)(H,33,40)(H,37,41)
• InChIKey: QTODJUWTSXPHKR-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 170.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide (CID 154682708) is 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide is CCCCOc1cc2c([nH]c(=O)n2Cc2ccc(CN3CCC(CCNC(=O)c4cnc(N)cn4)CC3)cc2)c(N)n1.

What is the InChIKey of 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is QTODJUWTSXPHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-2-3-14-42-26-15-24-27(28(32)36-26)37-30(41)39(24)19-22-6-4-21(5-7-22)18-38-12-9-20(10-13-38)8-11-33-29(40)23-16-35-25(31)17-34-23/h4-7,15-17,20H,2-3,8-14,18-19H2,1H3,(H2,31,35)(H2,32,36)(H,33,40)(H,37,41).

What are the key properties of 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide?

5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 573.70 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[1-[[4-[(4-amino-6-butoxy-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 154682708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).