4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile

C33H32FN5 — CID 159070612

About 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile

4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile (PubChem CID 159070612) has the molecular formula C33H32FN5 and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile
• PubChem CID: 159070612
• Molecular Formula: C33H32FN5
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile
• SMILES: C=CCCc1ccc(C#N)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1
• InChI: InChI=1S/C33H32FN5/c1-2-3-9-24-14-15-26(22-35)31(20-24)32-27(18-25-10-7-11-28(34)19-25)23-36-33(38-32)37-29-12-8-13-30(21-29)39-16-5-4-6-17-39/h2,7-8,10-15,19-21,23H,1,3-6,9,16-18H2,(H,36,37,38)
• InChIKey: MCCDVRSXOGZCSZ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile (CID 159070612) is 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile is C=CCCc1ccc(C#N)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.

What is the InChIKey of 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile?

The InChIKey is MCCDVRSXOGZCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5/c1-2-3-9-24-14-15-26(22-35)31(20-24)32-27(18-25-10-7-11-28(34)19-25)23-36-33(38-32)37-29-12-8-13-30(21-29)39-16-5-4-6-17-39/h2,7-8,10-15,19-21,23H,1,3-6,9,16-18H2,(H,36,37,38).

What are the key properties of 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile?

4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile has a molecular weight of 517.65 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-but-3-enyl-2-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 159070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).