3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide

C36H36N14O6 — CID 174227253

About 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide

3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 174227253) has the molecular formula C36H36N14O6 and a molecular weight of 760.78 g/mol. Its IUPAC name is 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 174227253
• Molecular Formula: C36H36N14O6
• Molecular Weight: 760.78 g/mol
• Exact Mass: 760.29
• IUPAC Name: 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: NC(=O)c1cnc2c(c1)nc(NC(=O)c1cccnn1)n2CC=CCn1c(NC(=O)c2cccnn2)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C36H36N14O6/c37-30(51)22-18-26-29(28(20-22)56-15-5-10-48-13-16-55-17-14-48)49(35(42-26)44-33(53)24-6-3-8-40-46-24)11-1-2-12-50-32-27(19-23(21-39-32)31(38)52)43-36(50)45-34(54)25-7-4-9-41-47-25/h1-4,6-9,18-21H,5,10-17H2,(H2,37,51)(H2,38,52)(H,42,44,53)(H,43,45,54)
• InChIKey: NBGKGLMDGUUNPN-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 266.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	1.42
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 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide (CID 174227253) is 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide is NC(=O)c1cnc2c(c1)nc(NC(=O)c1cccnn1)n2CC=CCn1c(NC(=O)c2cccnn2)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.

What is the InChIKey of 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is NBGKGLMDGUUNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N14O6/c37-30(51)22-18-26-29(28(20-22)56-15-5-10-48-13-16-55-17-14-48)49(35(42-26)44-33(53)24-6-3-8-40-46-24)11-1-2-12-50-32-27(19-23(21-39-32)31(38)52)43-36(50)45-34(54)25-7-4-9-41-47-25/h1-4,6-9,18-21H,5,10-17H2,(H2,37,51)(H2,38,52)(H,42,44,53)(H,43,45,54).

What are the key properties of 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 760.78 g/mol, XLogP of 1.42, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 174227253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).