2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide

C32H31ClN6O2 — CID 143458400

About 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide

2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 143458400) has the molecular formula C32H31ClN6O2 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 143458400
• Molecular Formula: C32H31ClN6O2
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
• SMILES: CN1CCN(CCc2cccc(NC(=O)c3ccc4nc(-c5cc(-c6cccnc6Cl)ccc5O)[nH]c4c3)c2)CC1
• InChI: InChI=1S/C32H31ClN6O2/c1-38-14-16-39(17-15-38)13-11-21-4-2-5-24(18-21)35-32(41)23-7-9-27-28(20-23)37-31(36-27)26-19-22(8-10-29(26)40)25-6-3-12-34-30(25)33/h2-10,12,18-20,40H,11,13-17H2,1H3,(H,35,41)(H,36,37)
• InChIKey: UOKWETOQVUNHMF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 143458400) is 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide is CN1CCN(CCc2cccc(NC(=O)c3ccc4nc(-c5cc(-c6cccnc6Cl)ccc5O)[nH]c4c3)c2)CC1.

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

The InChIKey is UOKWETOQVUNHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O2/c1-38-14-16-39(17-15-38)13-11-21-4-2-5-24(18-21)35-32(41)23-7-9-27-28(20-23)37-31(36-27)26-19-22(8-10-29(26)40)25-6-3-12-34-30(25)33/h2-10,12,18-20,40H,11,13-17H2,1H3,(H,35,41)(H,36,37).

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

2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 567.09 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-chloro-3-pyridinyl)-2-hydroxyphenyl]-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143458400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).