7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide

C41H50N14O5 — CID 171447200

About 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide

7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide (PubChem CID 171447200) has the molecular formula C41H50N14O5 and a molecular weight of 818.94 g/mol. Its IUPAC name is 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide
• PubChem CID: 171447200
• Molecular Formula: C41H50N14O5
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.41
• IUPAC Name: 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide
• SMILES: CCn1nc(C)cc1NC(=O)c1nc2cccnc2n1C/C=C/Cn1c(C(=O)Nc2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C(C)=O)CC3)c21
• InChI: InChI=1S/C41H50N14O5/c1-6-54-33(22-26(3)48-54)46-40(58)38-45-31-24-29(36(42)57)25-32(60-21-11-14-50-17-19-51(20-18-50)28(5)56)35(31)52(38)15-8-9-16-53-37-30(12-10-13-43-37)44-39(53)41(59)47-34-23-27(4)49-55(34)7-2/h8-10,12-13,22-25H,6-7,11,14-21H2,1-5H3,(H2,42,57)(H,46,58)(H,47,59)/b9-8+
• InChIKey: YZIGVPNHJXPIDL-CMDGGOBGSA-N
• XLogP: 3.62
• TPSA: 218.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide?

The IUPAC name of 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide (CID 171447200) is 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide.

What is the SMILES notation for 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide?

The canonical SMILES for 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide is CCn1nc(C)cc1NC(=O)c1nc2cccnc2n1C/C=C/Cn1c(C(=O)Nc2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C(C)=O)CC3)c21.

What is the InChIKey of 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide?

The InChIKey is YZIGVPNHJXPIDL-CMDGGOBGSA-N. The full InChI is InChI=1S/C41H50N14O5/c1-6-54-33(22-26(3)48-54)46-40(58)38-45-31-24-29(36(42)57)25-32(60-21-11-14-50-17-19-51(20-18-50)28(5)56)35(31)52(38)15-8-9-16-53-37-30(12-10-13-43-37)44-39(53)41(59)47-34-23-27(4)49-55(34)7-2/h8-10,12-13,22-25H,6-7,11,14-21H2,1-5H3,(H2,42,57)(H,46,58)(H,47,59)/b9-8+.

What are the key properties of 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide?

7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide has a molecular weight of 818.94 g/mol, XLogP of 3.62, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4-acetylpiperazin-1-yl)propoxy]-2-N-(2-ethyl-5-methylpyrazol-3-yl)-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)carbamoyl]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]benzimidazole-2,5-dicarboxamide is sourced from PubChem (CID 171447200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).