N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

C31H34N8 — CID 145250694

About N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145250694) has the molecular formula C31H34N8 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145250694
• Molecular Formula: C31H34N8
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.29
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C/C=C(\c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CC(C)(C)C)c4)cc23)[nH]c1C)n1cnc(C)c1
• InChI: InChI=1S/C31H34N8/c1-8-9-28(39-17-20(3)34-18-39)25-12-27(36-21(25)4)29-26-11-23(15-33-30(26)38-37-29)22-10-24(16-32-14-22)35-19(2)13-31(5,6)7/h8-12,14-18,35-36H,1-2,13H2,3-7H3,(H,33,37,38)/b28-9+
• InChIKey: NKLFWCXAWPPSPU-HIUVJMHLSA-N
• XLogP: 7.27
• TPSA: 100.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 145250694) is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is C=C/C=C(\c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CC(C)(C)C)c4)cc23)[nH]c1C)n1cnc(C)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is NKLFWCXAWPPSPU-HIUVJMHLSA-N. The full InChI is InChI=1S/C31H34N8/c1-8-9-28(39-17-20(3)34-18-39)25-12-27(36-21(25)4)29-26-11-23(15-33-30(26)38-37-29)22-10-24(16-32-14-22)35-19(2)13-31(5,6)7/h8-12,14-18,35-36H,1-2,13H2,3-7H3,(H,33,37,38)/b28-9+.

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 518.67 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145250694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).