Chem
J-GLOBAL ID：201407079706769990   Nikkaji number：J3.294.279B

Simotinib

シモチニブ
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C25H26ClFN4O4
Molecular formula furigana： C25-H26-CL-F-N4-O4
Molecular weight： 500.960
InChI： InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)
InChI key： OXWUWXCJDBRCCG-UHFFFAOYSA-N
SMILES： COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2
Systematic name  (3)：
  • 4-(3-クロロ-4-フルオロフェニルアミノ)-6-[2-(7-アザ-1,4-ジオキサジスピロ[4.3.2.0]ウンデカン-7-イル)エトキシ]-7-メトキシキナゾリン
  • N-(3-クロロ-4-フルオロフェニル)-6-(2-{5,8-ジオキサ-10-アザジスピロ[2.0.44.33]ウンデカン-10-イル}エトキシ)-7-メトキシキナゾリン-4-アミン
  • N-(3-chloro-4-fluorophenyl)-6-(2-{5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl}ethoxy)-7-methoxyquinazolin-4-amine
Other name (3)：
  • 4-(3-Chloro-4-fluorophenylamino)-6-[2-(7-aza-1,4-dioxadispiro[4.3.2.0]undecane-7-yl)ethoxy]-7-methoxyquinazoline
  • Simotinib
  • シモチニブ
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