5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate

C51H56N16O6 — CID 159728417

About 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate

5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate (PubChem CID 159728417) has the molecular formula C51H56N16O6 and a molecular weight of 989.11 g/mol. Its IUPAC name is 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
• PubChem CID: 159728417
• Molecular Formula: C51H56N16O6
• Molecular Weight: 989.11 g/mol
• Exact Mass: 988.46
• IUPAC Name: 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
• SMILES: Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCNCC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H32N8O4.C23H24N8O2/c1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-14-12-15(31-10-8-24-9-11-31)6-7-16(14)27-21(32)19-20(26-13-25-19)22(33)30-23-28-17-4-2-3-5-18(17)29-23/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);2-7,12-13,24H,8-11H2,1H3,(H,25,26)(H,27,32)(H2,28,29,30,33)
• InChIKey: NAXQFULQVMMQCR-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 279.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.11
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?

The IUPAC name of 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate (CID 159728417) is 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate.

What is the SMILES notation for 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?

The canonical SMILES for 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCNCC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.

What is the InChIKey of 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?

The InChIKey is NAXQFULQVMMQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4.C23H24N8O2/c1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-14-12-15(31-10-8-24-9-11-31)6-7-16(14)27-21(32)19-20(26-13-25-19)22(33)30-23-28-17-4-2-3-5-18(17)29-23/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);2-7,12-13,24H,8-11H2,1H3,(H,25,26)(H,27,32)(H2,28,29,30,33).

What are the key properties of 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?

5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate has a molecular weight of 989.11 g/mol, XLogP of 6.66, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159728417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).