Spebrutinib

Description: Spebrutinib / CC-292 / AVL-292 is a covalent, orally active, and highly selective BTK inhibitor with IC50 of <0.5 nM, displaying at least 1400-fold selectivity over the other kinases assayed. Phase 1.

• Catalog: OFC1202757898
• CAS: 1202757-89-8
• Category: Fluorinated APIs
• Synonyms: CC-292
• Purity: >98%

• IUPAC Name: N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• InChI: InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
• InChI Key: KXBDTLQSDKGAEB-UHFFFAOYSA-N
• Isomeric SMILES: COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F

• Molecular Formula: C22H22FN5O3
• Molecular Weight: 423.44
• Appearance: White to off-white solid powder

• XLogP3-AA: 3.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 423.17066774 g/mol
• Monoisotopic Mass: 423.17066774 g/mol
• Topological Polar Surface Area: 97.4Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 561