4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide

C27H31BrN8O2 — CID 59349394

About 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide

4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 59349394) has the molecular formula C27H31BrN8O2 and a molecular weight of 579.50 g/mol. Its IUPAC name is 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 59349394
• Molecular Formula: C27H31BrN8O2
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.18
• IUPAC Name: 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
• SMILES: Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(N3CCN(CC(C)C)CC3)cc2[nH]1
• InChI: InChI=1S/C27H31BrN8O2/c1-16(2)14-35-8-10-36(11-9-35)19-6-7-20-22(13-19)33-27(32-20)34-26(38)24-23(29-15-30-24)25(37)31-21-12-18(28)5-4-17(21)3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,29,30)(H,31,37)(H2,32,33,34,38)
• InChIKey: IODWHDJTJZJWAJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 122.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide (CID 59349394) is 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide is Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(N3CCN(CC(C)C)CC3)cc2[nH]1.

What is the InChIKey of 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is IODWHDJTJZJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN8O2/c1-16(2)14-35-8-10-36(11-9-35)19-6-7-20-22(13-19)33-27(32-20)34-26(38)24-23(29-15-30-24)25(37)31-21-12-18(28)5-4-17(21)3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,29,30)(H,31,37)(H2,32,33,34,38).

What are the key properties of 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?

4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 579.50 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 59349394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).