1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C33H42N10O5 — CID 138523870

About 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 138523870) has the molecular formula C33H42N10O5 and a molecular weight of 658.76 g/mol. Its IUPAC name is 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 138523870
• Molecular Formula: C33H42N10O5
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.33
• IUPAC Name: 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H42N10O5/c1-3-43-27(17-21(2)40-43)32(46)39-33-38-25-19-22(30(35)44)7-8-26(25)42(33)11-5-4-9-37-29-24(34)18-23(31(36)45)20-28(29)48-14-6-10-41-12-15-47-16-13-41/h4-5,7-8,17-20,37H,3,6,9-16,34H2,1-2H3,(H2,35,44)(H2,36,45)(H,38,39,46)/b5-4+
• InChIKey: UAIMTNDJWVWWCR-SNAWJCMRSA-N
• XLogP: 2.36
• TPSA: 210.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 138523870) is 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is UAIMTNDJWVWWCR-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H42N10O5/c1-3-43-27(17-21(2)40-43)32(46)39-33-38-25-19-22(30(35)44)7-8-26(25)42(33)11-5-4-9-37-29-24(34)18-23(31(36)45)20-28(29)48-14-6-10-41-12-15-47-16-13-41/h4-5,7-8,17-20,37H,3,6,9-16,34H2,1-2H3,(H2,35,44)(H2,36,45)(H,38,39,46)/b5-4+.

What are the key properties of 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 658.76 g/mol, XLogP of 2.36, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 138523870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).