2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide

C42H53N15O5 — CID 171447158

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide (PubChem CID 171447158) has the molecular formula C42H53N15O5 and a molecular weight of 847.99 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide
• PubChem CID: 171447158
• Molecular Formula: C42H53N15O5
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.44
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cccnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CN3CCNCC3)c21
• InChI: InChI=1S/C42H53N15O5/c1-6-56-32(22-27(3)50-56)39(60)48-41-47-31-24-29(37(43)59)25-34(62-21-11-16-52(5)35(58)26-53-19-14-44-15-20-53)36(31)54(41)17-8-9-18-55-38-30(12-10-13-45-38)46-42(55)49-40(61)33-23-28(4)51-57(33)7-2/h8-10,12-13,22-25,44H,6-7,11,14-21,26H2,1-5H3,(H2,43,59)(H,46,49,61)(H,47,48,60)/b9-8+
• InChIKey: HIHUCBQYRZXTOI-CMDGGOBGSA-N
• XLogP: 2.82
• TPSA: 230.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide (CID 171447158) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cccnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CN3CCNCC3)c21.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide?

The InChIKey is HIHUCBQYRZXTOI-CMDGGOBGSA-N. The full InChI is InChI=1S/C42H53N15O5/c1-6-56-32(22-27(3)50-56)39(60)48-41-47-31-24-29(37(43)59)25-34(62-21-11-16-52(5)35(58)26-53-19-14-44-15-20-53)36(31)54(41)17-8-9-18-55-38-30(12-10-13-45-38)46-42(55)49-40(61)33-23-28(4)51-57(33)7-2/h8-10,12-13,22-25,44H,6-7,11,14-21,26H2,1-5H3,(H2,43,59)(H,46,49,61)(H,47,48,60)/b9-8+.

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide has a molecular weight of 847.99 g/mol, XLogP of 2.82, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[methyl-(2-piperazin-1-ylacetyl)amino]propoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 171447158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).