4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide

C29H27BrN6O3 — CID 22040595

About 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide

4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 22040595) has the molecular formula C29H27BrN6O3 and a molecular weight of 587.48 g/mol. Its IUPAC name is 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
• PubChem CID: 22040595
• Molecular Formula: C29H27BrN6O3
• Molecular Weight: 587.48 g/mol
• Exact Mass: 586.13
• IUPAC Name: 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
• SMILES: COc1cc2c(cc1Oc1ccnc(C(=O)NCCc3ccncc3)c1)nc(Nc1ccc(Br)c(C)c1)n2C
• InChI: InChI=1S/C29H27BrN6O3/c1-18-14-20(4-5-22(18)30)34-29-35-23-16-27(26(38-3)17-25(23)36(29)2)39-21-9-13-32-24(15-21)28(37)33-12-8-19-6-10-31-11-7-19/h4-7,9-11,13-17H,8,12H2,1-3H3,(H,33,37)(H,34,35)
• InChIKey: RQJBHMKAPQWJGB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide (CID 22040595) is 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide is COc1cc2c(cc1Oc1ccnc(C(=O)NCCc3ccncc3)c1)nc(Nc1ccc(Br)c(C)c1)n2C.

What is the InChIKey of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?

The InChIKey is RQJBHMKAPQWJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN6O3/c1-18-14-20(4-5-22(18)30)34-29-35-23-16-27(26(38-3)17-25(23)36(29)2)39-21-9-13-32-24(15-21)28(37)33-12-8-19-6-10-31-11-7-19/h4-7,9-11,13-17H,8,12H2,1-3H3,(H,33,37)(H,34,35).

What are the key properties of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?

4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 587.48 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).