N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C32H31N7 — CID 145246558

About N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145246558) has the molecular formula C32H31N7 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145246558
• Molecular Formula: C32H31N7
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]c3cnc(-c4cncc(NC(=C)C5CCCC5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C32H31N7/c1-4-9-25(28-12-7-8-13-34-28)26-15-30(37-21(26)3)32-27-16-29(35-19-31(27)38-39-32)23-14-24(18-33-17-23)36-20(2)22-10-5-6-11-22/h4,7-9,12-19,22,36-37H,1-2,5-6,10-11H2,3H3,(H,38,39)/b25-9+
• InChIKey: ZNGJTKUYLREGEM-YCPBAFNGSA-N
• XLogP: 7.45
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145246558) is N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]c3cnc(-c4cncc(NC(=C)C5CCCC5)c4)cc23)[nH]c1C.

What is the InChIKey of N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is ZNGJTKUYLREGEM-YCPBAFNGSA-N. The full InChI is InChI=1S/C32H31N7/c1-4-9-25(28-12-7-8-13-34-28)26-15-30(37-21(26)3)32-27-16-29(35-19-31(27)38-39-32)23-14-24(18-33-17-23)36-20(2)22-10-5-6-11-22/h4,7-9,12-19,22,36-37H,1-2,5-6,10-11H2,3H3,(H,38,39)/b25-9+.

What are the key properties of N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 513.65 g/mol, XLogP of 7.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145246558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).