Marvin  02171117402D          

 34 37  0  0  0  0            999 V2000
   14.7569   -6.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7569   -6.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413   -5.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413   -7.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   -6.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6099   -5.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8942   -6.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6099   -7.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8942   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413   -8.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7569   -8.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4726   -8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7569   -9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1883   -8.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4726   -9.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1883   -9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9040   -8.1006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9040   -9.7506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786   -7.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571   -7.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -6.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786   -5.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786   -4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571   -3.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415   -1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415   -3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258   -2.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  5  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  8  1  0  0  0  0
 25  8  1  0  0  0  0
 10  9  2  0  0  0  0
 20 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 29  1  0  0  0  0
 31 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <ID>
CHEBI:61399

> <NAME>
canertinib

> <DEFINITION>
A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position.

> <STAR>
3

> <SYNONYM>
CI-1033

> <IUPAC_NAME>
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide

> <INN>
canertinib

> <FORMULA>
C24H25ClFN5O3

> <MASS>
485.93800

> <MONOISOTOPIC_MASS>
485.16300

> <CHARGE>
0

> <SMILES>
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

> <INCHI>
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

> <INCHIKEY>
OMZCMEYTWSXEPZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
267243-28-7

> <CHEMIDPLUS>
267243-28-7

> <LINCS_ACCESSION>
LSM-1120

> <PUBMED_CITATION>
11706399; 15534081

$$$$