1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one

C26H24ClN5O — CID 157338088

About 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157338088) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 157338088
• Molecular Formula: C26H24ClN5O
• Molecular Weight: 457.97 g/mol
• Exact Mass: 457.17
• IUPAC Name: 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: [C-]#[N+]c1cnc(Nc2ccc(Cl)c(N3CCCCC3)c2)nc1-c1cccc(CC(=O)C=C)c1
• InChI: InChI=1S/C26H24ClN5O/c1-3-21(33)15-18-8-7-9-19(14-18)25-23(28-2)17-29-26(31-25)30-20-10-11-22(27)24(16-20)32-12-5-4-6-13-32/h3,7-11,14,16-17H,1,4-6,12-13,15H2,(H,29,30,31)
• InChIKey: NOBXYIOENUVWIS-UHFFFAOYSA-N
• XLogP: 6.38
• 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	457.97
LogP ≤ 5	6.38
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-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157338088) is 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one is [C-]#[N+]c1cnc(Nc2ccc(Cl)c(N3CCCCC3)c2)nc1-c1cccc(CC(=O)C=C)c1.

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

The InChIKey is NOBXYIOENUVWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-3-21(33)15-18-8-7-9-19(14-18)25-23(28-2)17-29-26(31-25)30-20-10-11-22(27)24(16-20)32-12-5-4-6-13-32/h3,7-11,14,16-17H,1,4-6,12-13,15H2,(H,29,30,31).

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

1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 457.97 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157338088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).