Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed D   > DTXSID60678648
857091-32-8 structure

DTXSID60678648

Iupac Name:N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
CAS No.:857091-32-8
Molecular Weight:454.956
Molecular Formula:C22H24ClFN4O3 (isomer)
Names and Identifiers
Synonyms

[2h8]-gefitinib Gefitinib D8 n-(3-chloro-4-fluorophenyl)-7-methoxy-6-{3-[(~2~h_8_)morpholin-4-yl]propoxy}quinazolin-4-amine

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)/i6D2,7D2,9D2,10D2
InChkey
XGALLCVXEZPNRQ-IHGLQNJRSA-N
Canonical Smiles
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
Computational chemical data
  • Molecular Weight:454.956g/mol
  • Molecular Formula:C22H24ClFN4O3
  • Compound Is Canonicalized:True
  • Exact Mass:454.202
  • Monoisotopic Mass:454.202
  • 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:8
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7hni439vfIFACg AyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uHPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAA AA==
Recommended Suppliers
  • Tel:86-21-68404353-215
  • Fax:
Recommended Suppliers
  • Tel:86-21-68404353-215
  • Fax:
 
<