N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide

C28H31N7O3 — CID 22040418

About N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide

N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide (PubChem CID 22040418) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
• PubChem CID: 22040418
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc3c(c2)nc(NC(=O)c2ccc(CN4CCN(C)CC4)cc2)n3C)ccn1
• InChI: InChI=1S/C28H31N7O3/c1-29-27(37)24-17-22(10-11-30-24)38-21-8-9-25-23(16-21)31-28(34(25)3)32-26(36)20-6-4-19(5-7-20)18-35-14-12-33(2)13-15-35/h4-11,16-17H,12-15,18H2,1-3H3,(H,29,37)(H,31,32,36)
• InChIKey: AKZMDZIBBIKLHD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide (CID 22040418) is N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(NC(=O)c2ccc(CN4CCN(C)CC4)cc2)n3C)ccn1.

What is the InChIKey of N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

The InChIKey is AKZMDZIBBIKLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-29-27(37)24-17-22(10-11-30-24)38-21-8-9-25-23(16-21)31-28(34(25)3)32-26(36)20-6-4-19(5-7-20)18-35-14-12-33(2)13-15-35/h4-11,16-17H,12-15,18H2,1-3H3,(H,29,37)(H,31,32,36).

What are the key properties of N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 22040418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).