6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide

C26H32ClFN6O2 — CID 89127398

About 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide

6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide (PubChem CID 89127398) has the molecular formula C26H32ClFN6O2 and a molecular weight of 515.03 g/mol. Its IUPAC name is 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
• PubChem CID: 89127398
• Molecular Formula: C26H32ClFN6O2
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.23
• IUPAC Name: 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
• SMILES: Cc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCN3CCN(C)CC3)c2F)c(Cl)c1
• InChI: InChI=1S/C26H32ClFN6O2/c1-17-3-6-21(20(27)13-17)30-24-19(26(35)31-36-15-18-4-5-18)14-22-25(23(24)28)29-16-34(22)12-11-33-9-7-32(2)8-10-33/h3,6,13-14,16,18,30H,4-5,7-12,15H2,1-2H3,(H,31,35)
• InChIKey: BJQLEMUYWZKLOH-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

The IUPAC name of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide (CID 89127398) is 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide is Cc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCN3CCN(C)CC3)c2F)c(Cl)c1.

What is the InChIKey of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

The InChIKey is BJQLEMUYWZKLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O2/c1-17-3-6-21(20(27)13-17)30-24-19(26(35)31-36-15-18-4-5-18)14-22-25(23(24)28)29-16-34(22)12-11-33-9-7-32(2)8-10-33/h3,6,13-14,16,18,30H,4-5,7-12,15H2,1-2H3,(H,31,35).

What are the key properties of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 89127398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).