
 abt-702

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.4427   -1.0475    0.8477 C   0  0  0  0  0
   -0.8408   -0.9790    0.0037 C   0  0  0  0  0
   -1.1716    0.3701   -0.3491 O   0  0  0  0  0
   -0.1066    0.9408   -1.1250 C   0  0  0  0  0
    1.2171    0.9602   -0.3467 C   0  0  0  0  0
    1.5631   -0.3992    0.1362 N   0  0  0  0  0
    2.8197   -0.4397    0.7656 C   0  0  0  0  0
    3.6430    0.6240    0.6522 N   0  0  0  0  0
    4.8662    0.5883    1.2479 C   0  0  0  0  0
    5.3751   -0.4823    1.9740 C   0  0  0  0  0
    4.5194   -1.5825    2.0676 C   0  0  0  0  0
    3.2581   -1.5667    1.4577 C   0  0  0  0  0
    6.6958   -0.4263    2.6226 C   0  0  0  0  0
    7.1487    0.8070    2.9246 N   0  0  0  0  0
    8.2750    0.9738    3.6104 C   0  0  0  0  0
    9.0368   -0.1031    4.0743 C   0  0  0  0  0
    8.6244   -1.4252    3.6825 C   0  0  0  0  0
    7.4354   -1.5493    2.9463 C   0  0  0  0  0
    9.3690   -2.6748    3.9728 C   0  0  0  0  0
   10.7220   -2.8269    3.6249 C   0  0  0  0  0
   11.3964   -4.0240    3.8780 C   0  0  0  0  0
   10.7296   -5.1103    4.4372 C   0  0  0  0  0
    9.3815   -4.9930    4.7625 C   0  0  0  0  0
    8.7130   -3.7848    4.5427 C   0  0  0  0  0
   13.2359   -4.1685    3.4640 Br  0  0  0  0  0
   10.1164    0.2937    4.8962 C   0  0  0  0  0
   10.4572    1.5695    5.1199 N   0  0  0  0  0
    9.6807    2.4857    4.5522 C   0  0  0  0  0
    8.5949    2.2387    3.8292 N   0  0  0  0  0
   10.9437   -0.6063    5.5640 N   0  0  0  0  0
    0.2759   -0.5387    1.8053 H   0  0  0  0  0
    0.6417   -2.1059    1.0420 H   0  0  0  0  0
   -1.6807   -1.3890    0.5736 H   0  0  0  0  0
   -0.7402   -1.5738   -0.9126 H   0  0  0  0  0
   -0.0048    0.3767   -2.0597 H   0  0  0  0  0
   -0.3982    1.9637   -1.3840 H   0  0  0  0  0
    1.9904    1.3544   -1.0169 H   0  0  0  0  0
    1.1111    1.6356    0.5129 H   0  0  0  0  0
    5.4475    1.4988    1.1134 H   0  0  0  0  0
    4.7996   -2.4689    2.6304 H   0  0  0  0  0
    2.6440   -2.4548    1.5373 H   0  0  0  0  0
    7.1008   -2.5313    2.6227 H   0  0  0  0  0
   11.2621   -1.9968    3.1719 H   0  0  0  0  0
   11.2490   -6.0474    4.6204 H   0  0  0  0  0
    8.8481   -5.8418    5.1852 H   0  0  0  0  0
    7.6597   -3.7224    4.8130 H   0  0  0  0  0
    9.9490    3.5269    4.7019 H   0  0  0  0  0
   10.4181   -1.2688    6.1240 H   0  0  0  0  0
   11.5940   -0.0661    6.1297 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
abt-702

>  <PubChem CID>
1973

>  <Formula>
C22H19BrN6O

>  <Molecular Weight>
463.339000

>  <IUPAC Name>
5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COCCN1C2=NC=C(C=C2)C3=NC4=C(C(=C3)C5=CC(=CC=C5)Br)C(=NC=N4)N

>  <Isomeric SMILES>
C1COCCN1C2=NC=C(C=C2)C3=NC4=C(C(=C3)C5=CC(=CC=C5)Br)C(=NC=N4)N

>  <InChI Std. ID>
InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)

>  <InChI Key>
RQCXKDWOCUJWQZ-UHFFFAOYSA-N

