5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C25H26N8 — CID 145035177

About 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145035177) has the molecular formula C25H26N8 and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145035177
• Molecular Formula: C25H26N8
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.23
• IUPAC Name: 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c2cnc(-c3cncc(N)c3)cc12)/n1cnc(C)c1
• InChI: InChI=1S/C25H26N8/c1-6-7-24(33-13-15(2)29-14-33)16(3)17(4)30-18(5)25-21-9-22(28-12-23(21)31-32-25)19-8-20(26)11-27-10-19/h6-14,30H,1,5,26H2,2-4H3,(H,31,32)/b17-16+,24-7+
• InChIKey: KWZBNWHIWATGDK-IJWGYFNNSA-N
• XLogP: 4.69
• TPSA: 110.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145035177) is 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c2cnc(-c3cncc(N)c3)cc12)/n1cnc(C)c1.

What is the InChIKey of 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is KWZBNWHIWATGDK-IJWGYFNNSA-N. The full InChI is InChI=1S/C25H26N8/c1-6-7-24(33-13-15(2)29-14-33)16(3)17(4)30-18(5)25-21-9-22(28-12-23(21)31-32-25)19-8-20(26)11-27-10-19/h6-14,30H,1,5,26H2,2-4H3,(H,31,32)/b17-16+,24-7+.

What are the key properties of 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 438.54 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145035177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).