1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one

C36H38FN5O3 — CID 158230179

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

1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158230179) has the molecular formula C36H38FN5O3 and a molecular weight of 607.73 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 158230179
• Molecular Formula: C36H38FN5O3
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.30
• IUPAC Name: 1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1
• InChI: InChI=1S/C36H38FN5O3/c1-2-32(43)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)41-14-16-45-17-15-41)24-38-36(40-35)39-30-8-11-34(44)33(23-30)42-12-4-3-5-13-42/h2,6-11,19-20,22-24,44H,1,3-5,12-18,21H2,(H,38,39,40)
• InChIKey: NEZMADYIPQQYTB-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158230179) is 1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.

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

The InChIKey is NEZMADYIPQQYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O3/c1-2-32(43)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)41-14-16-45-17-15-41)24-38-36(40-35)39-30-8-11-34(44)33(23-30)42-12-4-3-5-13-42/h2,6-11,19-20,22-24,44H,1,3-5,12-18,21H2,(H,38,39,40).

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

1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 607.73 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158230179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).