2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

C30H29FN8 — CID 145038200

About 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (PubChem CID 145038200) has the molecular formula C30H29FN8 and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• PubChem CID: 145038200
• Molecular Formula: C30H29FN8
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• SMILES: C=C/C=C(/c1cccc(F)c1)c1nc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CN(C)C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C30H29FN8/c1-6-8-25(20-9-7-10-23(31)11-20)27-19(3)35-30(36-27)28-26-13-22(15-33-29(26)38-37-28)21-12-24(16-32-14-21)34-18(2)17-39(4)5/h6-16,34H,1-2,17H2,3-5H3,(H,35,36)(H,33,37,38)/b25-8-
• InChIKey: GVPYBTOXVHEUJU-JAHAZDFLSA-N
• XLogP: 5.96
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.96
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 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The IUPAC name of 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (CID 145038200) is 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

What is the SMILES notation for 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The canonical SMILES for 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is C=C/C=C(/c1cccc(F)c1)c1nc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CN(C)C)c4)cc23)[nH]c1C.

What is the InChIKey of 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The InChIKey is GVPYBTOXVHEUJU-JAHAZDFLSA-N. The full InChI is InChI=1S/C30H29FN8/c1-6-8-25(20-9-7-10-23(31)11-20)27-19(3)35-30(36-27)28-26-13-22(15-33-29(26)38-37-28)21-12-24(16-32-14-21)34-18(2)17-39(4)5/h6-16,34H,1-2,17H2,3-5H3,(H,35,36)(H,33,37,38)/b25-8-.

What are the key properties of 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine has a molecular weight of 520.62 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is sourced from PubChem (CID 145038200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).