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

C27H30N4O2 — CID 161146233

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

1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 161146233) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 161146233
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: 1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1
• InChI: InChI=1S/C27H30N4O2/c1-4-24(32)14-20-13-21(16-25(15-20)33-3)26-19(2)18-28-27(30-26)29-22-9-8-10-23(17-22)31-11-6-5-7-12-31/h4,8-10,13,15-18H,1,5-7,11-12,14H2,2-3H3,(H,28,29,30)
• InChIKey: HQSNKVPYDVYHBM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.49
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-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 161146233) is 1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.

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

The InChIKey is HQSNKVPYDVYHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-4-24(32)14-20-13-21(16-25(15-20)33-3)26-19(2)18-28-27(30-26)29-22-9-8-10-23(17-22)31-11-6-5-7-12-31/h4,8-10,13,15-18H,1,5-7,11-12,14H2,2-3H3,(H,28,29,30).

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

1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 442.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161146233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).