1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C32H30ClFN4O — CID 159991280

About 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 159991280) has the molecular formula C32H30ClFN4O and a molecular weight of 541.07 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 159991280
• Molecular Formula: C32H30ClFN4O
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1Cl
• InChI: InChI=1S/C32H30ClFN4O/c1-2-29(39)19-24-18-23(12-13-30(24)33)31-25(16-22-8-6-9-26(34)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38/h2,6-13,17-18,20-21H,1,3-5,14-16,19H2,(H,35,36,37)
• InChIKey: ZTCQCYMIRBCZMS-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 58.12 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	541.07
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 159991280) is 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1Cl.

What is the InChIKey of 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is ZTCQCYMIRBCZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O/c1-2-29(39)19-24-18-23(12-13-30(24)33)31-25(16-22-8-6-9-26(34)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38/h2,6-13,17-18,20-21H,1,3-5,14-16,19H2,(H,35,36,37).

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

1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 541.07 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159991280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).