5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine

C34H37FN6 — CID 145036385

About 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine

5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 145036385) has the molecular formula C34H37FN6 and a molecular weight of 548.71 g/mol. Its IUPAC name is 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145036385
• Molecular Formula: C34H37FN6
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.31
• IUPAC Name: 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
• SMILES: C=C/C=C(\c1nc(Cc2cc(-c3cncc(NC(=C)Cc4ccccc4)c3)cc(F)c2N)[nH]c1C)N1CCCCC1
• InChI: InChI=1S/C34H37FN6/c1-4-11-31(41-14-9-6-10-15-41)34-24(3)39-32(40-34)20-27-17-26(19-30(35)33(27)36)28-18-29(22-37-21-28)38-23(2)16-25-12-7-5-8-13-25/h4-5,7-8,11-13,17-19,21-22,38H,1-2,6,9-10,14-16,20,36H2,3H3,(H,39,40)/b31-11+
• InChIKey: SMABUCAVCSGZQJ-QFDQHJFZSA-N
• XLogP: 7.27
• TPSA: 82.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine (CID 145036385) is 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine is C=C/C=C(\c1nc(Cc2cc(-c3cncc(NC(=C)Cc4ccccc4)c3)cc(F)c2N)[nH]c1C)N1CCCCC1.

What is the InChIKey of 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The InChIKey is SMABUCAVCSGZQJ-QFDQHJFZSA-N. The full InChI is InChI=1S/C34H37FN6/c1-4-11-31(41-14-9-6-10-15-41)34-24(3)39-32(40-34)20-27-17-26(19-30(35)33(27)36)28-18-29(22-37-21-28)38-23(2)16-25-12-7-5-8-13-25/h4-5,7-8,11-13,17-19,21-22,38H,1-2,6,9-10,14-16,20,36H2,3H3,(H,39,40)/b31-11+.

What are the key properties of 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 548.71 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145036385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).