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

C26H24FN5O — CID 158902056

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

1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158902056) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 158902056
• Molecular Formula: C26H24FN5O
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.20
• IUPAC Name: 1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: [C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1
• InChI: InChI=1S/C26H24FN5O/c1-3-23(33)14-18-12-19(15-20(27)13-18)25-24(28-2)17-29-26(31-25)30-21-8-7-9-22(16-21)32-10-5-4-6-11-32/h3,7-9,12-13,15-17H,1,4-6,10-11,14H2,(H,29,30,31)
• InChIKey: DSHJPYWAAHARLR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 62.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158902056) is 1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is [C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.

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

The InChIKey is DSHJPYWAAHARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-3-23(33)14-18-12-19(15-20(27)13-18)25-24(28-2)17-29-26(31-25)30-21-8-7-9-22(16-21)32-10-5-4-6-11-32/h3,7-9,12-13,15-17H,1,4-6,10-11,14H2,(H,29,30,31).

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

1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 441.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158902056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).