N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide

C33H31N7O — CID 59785461

About N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 59785461) has the molecular formula C33H31N7O and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 59785461
• Molecular Formula: C33H31N7O
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.26
• IUPAC Name: N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide
• SMILES: CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(C#Cc6cncnc6)cc5)[nH]c4c3)cc2)CC1
• InChI: InChI=1S/C33H31N7O/c1-39-16-18-40(19-17-39)15-14-25-6-11-29(12-7-25)36-33(41)28-10-13-30-31(20-28)38-32(37-30)27-8-4-24(5-9-27)2-3-26-21-34-23-35-22-26/h4-13,20-23H,14-19H2,1H3,(H,36,41)(H,37,38)
• InChIKey: AUKUANMNILYMCP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 59785461) is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide is CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(C#Cc6cncnc6)cc5)[nH]c4c3)cc2)CC1.

What is the InChIKey of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is AUKUANMNILYMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O/c1-39-16-18-40(19-17-39)15-14-25-6-11-29(12-7-25)36-33(41)28-10-13-30-31(20-28)38-32(37-30)27-8-4-24(5-9-27)2-3-26-21-34-23-35-22-26/h4-13,20-23H,14-19H2,1H3,(H,36,41)(H,37,38).

What are the key properties of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide?

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59785461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).