2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide

C41H50N12O6 — CID 170571360

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide (PubChem CID 170571360) has the molecular formula C41H50N12O6 and a molecular weight of 806.93 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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide
• PubChem CID: 170571360
• Molecular Formula: C41H50N12O6
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.40
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C41H50N12O6/c1-6-52-31(21-26(4)47-52)38(56)45-40-44-30-23-28(37(42)55)24-33(54)35(30)50(40)12-8-9-13-51-36-29(43-41(51)46-39(57)32-22-27(5)48-53(32)7-2)19-25(3)20-34(36)59-16-10-11-49-14-17-58-18-15-49/h8-9,19-24,54H,6-7,10-18H2,1-5H3,(H2,42,55)(H,43,46,57)(H,44,45,56)/b9-8+
• InChIKey: PLARRCHECXMBFL-CMDGGOBGSA-N
• XLogP: 4.41
• TPSA: 214.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	4.41
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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide (CID 170571360) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C)cc(OCCCN3CCOCC3)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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide?

The InChIKey is PLARRCHECXMBFL-CMDGGOBGSA-N. The full InChI is InChI=1S/C41H50N12O6/c1-6-52-31(21-26(4)47-52)38(56)45-40-44-30-23-28(37(42)55)24-33(54)35(30)50(40)12-8-9-13-51-36-29(43-41(51)46-39(57)32-22-27(5)48-53(32)7-2)19-25(3)20-34(36)59-16-10-11-49-14-17-58-18-15-49/h8-9,19-24,54H,6-7,10-18H2,1-5H3,(H2,42,55)(H,43,46,57)(H,44,45,56)/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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide has a molecular weight of 806.93 g/mol, XLogP of 4.41, 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]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide is sourced from PubChem (CID 170571360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).