4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide

C33H35FN8O2 — CID 22040388

About 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide (PubChem CID 22040388) has the molecular formula C33H35FN8O2 and a molecular weight of 594.70 g/mol. Its IUPAC name is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
• PubChem CID: 22040388
• Molecular Formula: C33H35FN8O2
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.29
• IUPAC Name: 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
• SMILES: Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCN(C)CC5)c4)ccc3n2C)cc1-c1ccnc(F)c1
• InChI: InChI=1S/C33H35FN8O2/c1-22-4-5-24(19-27(22)23-8-10-36-31(34)18-23)38-33-39-28-20-25(6-7-30(28)41(33)3)44-26-9-11-35-29(21-26)32(43)37-12-13-42-16-14-40(2)15-17-42/h4-11,18-21H,12-17H2,1-3H3,(H,37,43)(H,38,39)
• InChIKey: UVRZODFWYBSNCC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide?

The IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide (CID 22040388) is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCN(C)CC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.

What is the InChIKey of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide?

The InChIKey is UVRZODFWYBSNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O2/c1-22-4-5-24(19-27(22)23-8-10-36-31(34)18-23)38-33-39-28-20-25(6-7-30(28)41(33)3)44-26-9-11-35-29(21-26)32(43)37-12-13-42-16-14-40(2)15-17-42/h4-11,18-21H,12-17H2,1-3H3,(H,37,43)(H,38,39).

What are the key properties of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide?

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 594.70 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 22040388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).