1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone

C24H26N8O — CID 170073559

About 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone

1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone (PubChem CID 170073559) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 170073559
• Molecular Formula: C24H26N8O
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.22
• IUPAC Name: 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone
• SMILES: CC(=O)c1ccc(-n2cnc3ccc(N/C(N)=C/C=C(/C)N)cc32)nc1-n1nc(C)cc1C
• InChI: InChI=1S/C24H26N8O/c1-14(25)5-9-22(26)28-18-6-8-20-21(12-18)31(13-27-20)23-10-7-19(17(4)33)24(29-23)32-16(3)11-15(2)30-32/h5-13,28H,25-26H2,1-4H3/b14-5-,22-9+
• InChIKey: HUSSNQKLSATHKD-SWKBBHSCSA-N
• XLogP: 3.50
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone?

The IUPAC name of 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone (CID 170073559) is 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone is CC(=O)c1ccc(-n2cnc3ccc(N/C(N)=C/C=C(/C)N)cc32)nc1-n1nc(C)cc1C.

What is the InChIKey of 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone?

The InChIKey is HUSSNQKLSATHKD-SWKBBHSCSA-N. The full InChI is InChI=1S/C24H26N8O/c1-14(25)5-9-22(26)28-18-6-8-20-21(12-18)31(13-27-20)23-10-7-19(17(4)33)24(29-23)32-16(3)11-15(2)30-32/h5-13,28H,25-26H2,1-4H3/b14-5-,22-9+.

What are the key properties of 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone?

1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone has a molecular weight of 442.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 170073559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).