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

C26H28ClN5O — CID 159180199

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

1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 159180199) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
• PubChem CID: 159180199
• Molecular Formula: C26H28ClN5O
• Molecular Weight: 462.00 g/mol
• Exact Mass: 461.20
• IUPAC Name: 1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2Cl)c1
• InChI: InChI=1S/C26H28ClN5O/c1-2-23(33)16-19-7-6-8-20(15-19)17-28-25-24(27)18-29-26(31-25)30-21-9-11-22(12-10-21)32-13-4-3-5-14-32/h2,6-12,15,18H,1,3-5,13-14,16-17H2,(H2,28,29,30,31)
• InChIKey: RUANITMMLQPKAY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.00
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (CID 159180199) is 1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2Cl)c1.

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

The InChIKey is RUANITMMLQPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-2-23(33)16-19-7-6-8-20(15-19)17-28-25-24(27)18-29-26(31-25)30-21-9-11-22(12-10-21)32-13-4-3-5-14-32/h2,6-12,15,18H,1,3-5,13-14,16-17H2,(H2,28,29,30,31).

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

1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 462.00 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159180199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).