Flumatinib free base

Description: Flumatinib / HHGV678 is a selective inhibitor of BCR-ABL/PDGFR/KIT. Flumatinib is currently in Phase I and II clinical trials in China for the treatment of chronic myelogenous leukemia (CML). Flumatinib effectively overcomes drug resistance of certain KIT mutants. Flumatinib mesylate can reduce the expression of C-MYC, HIF-1 α and VEGF in U266 cell line in a time- and dose-dependent manners.

• Catalog: OFC895519901
• CAS: 895519-90-1
• Category: Fluorinated APIs
• Synonyms: HHGV678
• Purity: >98%

• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide
• InChI: InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)
• InChI Key: BJCJYEYYYGBROF-UHFFFAOYSA-N
• Isomeric SMILES: CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5

• Molecular Formula: C29H29F3N8O
• Molecular Weight: 562.59
• Appearance: White to off-white solid powder

• XLogP3-AA: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 562.24164206 g/mol
• Monoisotopic Mass: 562.24164206 g/mol
• Topological Polar Surface Area: 99.2Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 841