compound 31 [PMID: 24915291]

Ligand id: 8148

Name: compound 31 [PMID: 24915291]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 125.11
Molecular weight 560.18
XLogP 6.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-methyl-N-(2-{[3-(prop-2-enamido)phenyl]amino}pyrimidin-5-yl)-5-[3-(trifluoromethyl)benzamido]benzamide
Database Links
ChEMBL Ligand CHEMBL3290142
GtoPdb PubChem SID 249565828
PubChem CID 71519693
Search Google for chemical match using the InChIKey BTWVWABAWDKQNJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BTWVWABAWDKQNJ
Search UniChem for chemical match using the InChIKey BTWVWABAWDKQNJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BTWVWABAWDKQNJ
Comments
Compound 31 is a novel 2,5-diaminopyrimidin based analogue repoted as an irreversible inhibitor of Bruton’s tyrosine kinase (Btk) [1]. The selectivity profile of this compound differs from that of ibrutinib, the first irreversible Btk inhibitor discovered.