(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine

C25H24N6 — CID 145249709

About (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine (PubChem CID 145249709) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145249709
• Molecular Formula: C25H24N6
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.21
• IUPAC Name: (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2n1)NC(=C)C1CC1
• InChI: InChI=1S/C25H24N6/c1-4-16(14-18(5-2)26-15(3)17-10-11-17)19-12-13-22-23(27-19)24(31-30-22)25-28-20-8-6-7-9-21(20)29-25/h4-9,12-14,17,26H,2-3,10-11H2,1H3,(H,28,29)(H,30,31)/b16-4+,18-14+
• InChIKey: RJDIAOHZBMXJJW-PVJJYLHKSA-N
• XLogP: 5.49
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine (CID 145249709) is (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2n1)NC(=C)C1CC1.

What is the InChIKey of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine?

The InChIKey is RJDIAOHZBMXJJW-PVJJYLHKSA-N. The full InChI is InChI=1S/C25H24N6/c1-4-16(14-18(5-2)26-15(3)17-10-11-17)19-12-13-22-23(27-19)24(31-30-22)25-28-20-8-6-7-9-21(20)29-25/h4-9,12-14,17,26H,2-3,10-11H2,1H3,(H,28,29)(H,30,31)/b16-4+,18-14+.

What are the key properties of (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine has a molecular weight of 408.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-(1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylethenyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145249709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).