4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile

C37H38N6O2 — CID 158271352

About 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile

4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (PubChem CID 158271352) has the molecular formula C37H38N6O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
• PubChem CID: 158271352
• Molecular Formula: C37H38N6O2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.31
• IUPAC Name: 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
• SMILES: C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)ccc1C#N
• InChI: InChI=1S/C37H38N6O2/c1-2-35(44)23-30-22-28(11-12-29(30)25-38)36-31(21-27-9-13-33(14-10-27)43-17-19-45-20-18-43)26-39-37(41-36)40-32-7-6-8-34(24-32)42-15-4-3-5-16-42/h2,6-14,22,24,26H,1,3-5,15-21,23H2,(H,39,40,41)
• InChIKey: ACHAESFLOUHOID-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?

The IUPAC name of 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (CID 158271352) is 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.

What is the SMILES notation for 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?

The canonical SMILES for 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)ccc1C#N.

What is the InChIKey of 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?

The InChIKey is ACHAESFLOUHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O2/c1-2-35(44)23-30-22-28(11-12-29(30)25-38)36-31(21-27-9-13-33(14-10-27)43-17-19-45-20-18-43)26-39-37(41-36)40-32-7-6-8-34(24-32)42-15-4-3-5-16-42/h2,6-14,22,24,26H,1,3-5,15-21,23H2,(H,39,40,41).

What are the key properties of 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?

4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile has a molecular weight of 598.75 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is sourced from PubChem (CID 158271352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).