A new solvate of afatinib, a specific inhibitor of the ErbB family of tyrosine kinases.

ABSTRACT: Afatinib (systematic name: N-{4-(3-chloro-4-fluoro-anilino)-7-[(tetra-hydro-furan-3-yl)-oxy]quinazolin-6-yl}-4-(di-methyl-amino)-but-2-enamide), is a specific in-hibitor of the ErbB family of tyrosine kinases. The free base form crystallizes from aceto-nitrile as a mixed water-aceto-nitrile solvent, C₂₄H₂₅ClFN₅O₃·0.25C₂H₃N·2H₂O. It crystallizes with two independent mol-ecules (A and B) in the asymmetric unit of the chiral space group P42₁2, but exhibits close to perfect pseudo-inversion symmetry, emulating P4/ncc that relates the two mol-ecules to each other. Exact inversion symmetry is however broken by swapping of oxygen and CH₂ moieties of the oute

SUBMITTER: Zeller M 

PROVIDER: S-EPMC5347068 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature