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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide

C40H50N14O4 — CID 171447114

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-(3-methylpiperazin-1-yl)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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide (PubChem CID 171447114) has the molecular formula C40H50N14O4 and a molecular weight of 790.93 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-(3-methylpiperazin-1-yl)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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide
• PubChem CID: 171447114
• Molecular Formula: C40H50N14O4
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.41
• 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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cccnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCNC(C)C3)c21
• InChI: InChI=1S/C40H50N14O4/c1-6-53-31(20-25(3)48-53)37(56)46-39-45-30-22-28(35(41)55)23-33(58-19-11-15-50-18-14-42-27(5)24-50)34(30)51(39)16-8-9-17-52-36-29(12-10-13-43-36)44-40(52)47-38(57)32-21-26(4)49-54(32)7-2/h8-10,12-13,20-23,27,42H,6-7,11,14-19,24H2,1-5H3,(H2,41,55)(H,44,47,57)(H,45,46,56)/b9-8+
• InChIKey: SETUAIDRGYWBQR-CMDGGOBGSA-N
• XLogP: 3.75
• TPSA: 209.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
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 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-(3-methylpiperazin-1-yl)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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide (CID 171447114) 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-(3-methylpiperazin-1-yl)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-(3-methylpiperazin-1-yl)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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cccnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCNC(C)C3)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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide?

The InChIKey is SETUAIDRGYWBQR-CMDGGOBGSA-N. The full InChI is InChI=1S/C40H50N14O4/c1-6-53-31(20-25(3)48-53)37(56)46-39-45-30-22-28(35(41)55)23-33(58-19-11-15-50-18-14-42-27(5)24-50)34(30)51(39)16-8-9-17-52-36-29(12-10-13-43-36)44-40(52)47-38(57)32-21-26(4)49-54(32)7-2/h8-10,12-13,20-23,27,42H,6-7,11,14-19,24H2,1-5H3,(H2,41,55)(H,44,47,57)(H,45,46,56)/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-(3-methylpiperazin-1-yl)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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide has a molecular weight of 790.93 g/mol, XLogP of 3.75, 16 rotatable bonds, 4 hydrogen bond donors, and 15 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-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 171447114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).