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Home> Encyclopedia > Hot Product Listed G   > gefitinib-d3
1173976-40-3 structure

gefitinib-d3

Iupac Name:N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)quinazolin-4-amine
CAS No.:1173976-40-3
Molecular Weight:449.926
Molecular Formula:C22H24ClFN4O3 (isomer)
Names and Identifiers
Synonyms

CTK8G0012 gefitinib o-methyl-d3 iressa-d3 n-(3-chloro-4-fluorophenyl)-7-((2)h?)methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine n-(3-chloro-4-fluorophenyl)-7-(methoxy-d3)-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine SCHEMBL3666456 zd 1839-d3

Inchi
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/i1D3
InChkey
XGALLCVXEZPNRQ-FIBGUPNXSA-N
Canonical Smiles
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
Computational chemical data
  • Molecular Weight:449.926g/mol
  • Molecular Formula:C22H24ClFN4O3
  • Compound Is Canonicalized:True
  • Exact Mass:449.171
  • Monoisotopic Mass:449.171
  • Complexity:545
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:68.7A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:3
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7hni439vfIFACg AyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uHPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAA AA==
 
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