Dovitinib free base

Description: Dovitinib / TKI258 / CHIR258 is a multitargeted RTK inhibitor, mostly for class III (FLT3/c-Kit) with IC50 of 1 nM/2 nM, also potent to class IV (FGFR1/3) and class V (VEGFR1-4) RTKs with IC50 of 8-13 nM, less potent to InsR, EGFR, c-Met, EphA2, Tie2, IGF-1R and HER2 in cell-free assays.

• Catalog: OFC405169166
• CAS: 405169-16-6
• Category: Fluorinated APIs
• Synonyms: TKI258
• Purity: >98%

• IUPAC Name: 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
• InChI: InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
• InChI Key: PIQCTGMSNWUMAF-UHFFFAOYSA-N
• Isomeric SMILES: CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CC=C5F)NC4=O)N

• Molecular Formula: C21H21FN6O
• Molecular Weight: 392.49
• Appearance: White to off-white solid powder

• XLogP3-AA: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 392.17608748 g/mol
• Monoisotopic Mass: 392.17608748 g/mol
• Topological Polar Surface Area: 90.3Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 678