(4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine

C32H35FN6 — CID 145038231

About (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine

(4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine (PubChem CID 145038231) has the molecular formula C32H35FN6 and a molecular weight of 522.67 g/mol. Its IUPAC name is (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine.

Molecular Properties

• Compound Name: (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine
• PubChem CID: 145038231
• Molecular Formula: C32H35FN6
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.29
• IUPAC Name: (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine
• SMILES: C=C/C=C(/c1ccccc1F)c1nc(-c2[nH]nc3ncc(C(/C=C(\C=C)CCCN(C)C)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C32H35FN6/c1-7-13-26(25-15-10-11-16-28(25)33)29-21(4)35-32(36-29)30-27-19-24(20-34-31(27)38-37-30)23(9-3)18-22(8-2)14-12-17-39(5)6/h7-11,13,15-16,18-20H,1-2,12,14,17H2,3-6H3,(H,35,36)(H,34,37,38)/b22-18+,23-9+,26-13-
• InChIKey: SZYDOPSEPVZIAL-ZGSAAYKCSA-N
• XLogP: 7.27
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
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 (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine?

The IUPAC name of (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine (CID 145038231) is (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine.

What is the SMILES notation for (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine?

The canonical SMILES for (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine is C=C/C=C(/c1ccccc1F)c1nc(-c2[nH]nc3ncc(C(/C=C(\C=C)CCCN(C)C)=C/C)cc23)[nH]c1C.

What is the InChIKey of (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine?

The InChIKey is SZYDOPSEPVZIAL-ZGSAAYKCSA-N. The full InChI is InChI=1S/C32H35FN6/c1-7-13-26(25-15-10-11-16-28(25)33)29-21(4)35-32(36-29)30-27-19-24(20-34-31(27)38-37-30)23(9-3)18-22(8-2)14-12-17-39(5)6/h7-11,13,15-16,18-20H,1-2,12,14,17H2,3-6H3,(H,35,36)(H,34,37,38)/b22-18+,23-9+,26-13-.

What are the key properties of (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine?

(4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine has a molecular weight of 522.67 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine is sourced from PubChem (CID 145038231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).