1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C26H26F2N4O2 — CID 158706413

About 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158706413) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 158706413
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2F)c1
• InChI: InChI=1S/C26H26F2N4O2/c1-3-21(33)13-17-11-18(14-19(27)12-17)25-22(28)16-29-26(31-25)30-20-7-8-24(34-2)23(15-20)32-9-5-4-6-10-32/h3,7-8,11-12,14-16H,1,4-6,9-10,13H2,2H3,(H,29,30,31)
• InChIKey: KUPCMSCQEOQRSF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158706413) is 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2F)c1.

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

The InChIKey is KUPCMSCQEOQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-3-21(33)13-17-11-18(14-19(27)12-17)25-22(28)16-29-26(31-25)30-20-7-8-24(34-2)23(15-20)32-9-5-4-6-10-32/h3,7-8,11-12,14-16H,1,4-6,9-10,13H2,2H3,(H,29,30,31).

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

1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 464.52 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158706413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).