1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one

C33H34N4O2 — CID 158669123

About 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one

1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 158669123) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
• PubChem CID: 158669123
• Molecular Formula: C33H34N4O2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.27
• IUPAC Name: 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1
• InChI: InChI=1S/C33H34N4O2/c1-3-30(38)19-25-18-26(21-31(20-25)39-2)32-27(17-24-11-6-4-7-12-24)23-34-33(36-32)35-28-13-10-14-29(22-28)37-15-8-5-9-16-37/h3-4,6-7,10-14,18,20-23H,1,5,8-9,15-17,19H2,2H3,(H,34,35,36)
• InChIKey: OQEKMAQNPXUQNJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.77
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-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one (CID 158669123) is 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.

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

The InChIKey is OQEKMAQNPXUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-3-30(38)19-25-18-26(21-31(20-25)39-2)32-27(17-24-11-6-4-7-12-24)23-34-33(36-32)35-28-13-10-14-29(22-28)37-15-8-5-9-16-37/h3-4,6-7,10-14,18,20-23H,1,5,8-9,15-17,19H2,2H3,(H,34,35,36).

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

1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 518.66 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 158669123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).