
 SCHEMBL2767434

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.7511    1.0935   -3.1085 C   0  0  0  0  0
    2.6783    0.6175   -2.1239 C   0  0  0  0  0
    2.2609   -0.8536   -2.3885 C   0  0  0  0  0
    3.2840   -1.8497   -1.9985 N   0  0  0  0  0
    3.6909   -1.6151   -0.5995 C   0  0  0  0  0
    4.1132   -0.1529   -0.3297 C   0  0  0  0  0
    3.0964    0.8389   -0.7225 N   0  0  0  0  0
    2.8066   -3.2358   -2.1702 C   0  0  0  0  0
    2.5369   -3.5761   -3.6225 C   0  0  0  0  0
    3.5909   -3.9129   -4.4760 C   0  0  0  0  0
    3.3784   -4.0270   -5.8502 C   0  0  0  0  0
    2.1162   -3.7579   -6.3982 C   0  0  0  0  0
    1.0397   -3.5250   -5.5382 C   0  0  0  0  0
    1.2468   -3.4410   -4.1595 C   0  0  0  0  0
    1.9755   -3.6647   -7.8093 N   0  0  0  0  0
    2.6243   -4.7020   -8.6067 C   0  0  0  0  0
    1.3845   -2.5995   -8.5175 C   0  0  0  0  0
    1.3366   -2.5946   -9.7516 O   0  0  0  0  0
    0.8218   -1.4090   -7.8373 C   0  0  0  0  0
    1.4738   -0.7438   -6.8164 C   0  0  0  0  0
    0.9473    0.2946   -6.1220 N   0  0  0  0  0
   -0.2809    0.6957   -6.4956 C   0  0  0  0  0
   -0.9571    0.1786   -7.5393 N   0  0  0  0  0
   -0.3882   -0.8477   -8.2220 C   0  0  0  0  0
   -1.1538   -1.3047   -9.4297 C   0  0  0  0  0
   -0.9698    1.7094   -5.6754 C   0  0  0  0  0
   -0.2620    2.5824   -4.8260 C   0  0  0  0  0
   -0.9297    3.5232   -4.0335 C   0  0  0  0  0
   -2.3157    3.5973   -4.0760 C   0  0  0  0  0
   -3.0475    2.7552   -4.8996 C   0  0  0  0  0
   -2.3773    1.8223   -5.6959 C   0  0  0  0  0
   -2.9555    4.4908   -3.3102 F   0  0  0  0  0
    4.0143    2.1400   -2.9193 H   0  0  0  0  0
    3.3778    1.0306   -4.1368 H   0  0  0  0  0
    4.6671    0.4972   -3.0552 H   0  0  0  0  0
    1.7939    1.2445   -2.2948 H   0  0  0  0  0
    2.0398   -0.9365   -3.4577 H   0  0  0  0  0
    1.3268   -1.0522   -1.8453 H   0  0  0  0  0
    2.8702   -1.8742    0.0829 H   0  0  0  0  0
    4.5393   -2.2645   -0.3517 H   0  0  0  0  0
    4.3111   -0.0325    0.7417 H   0  0  0  0  0
    5.0593    0.0650   -0.8385 H   0  0  0  0  0
    2.2773    0.6916   -0.1325 H   0  0  0  0  0
    1.9097   -3.4280   -1.5667 H   0  0  0  0  0
    3.5721   -3.9345   -1.8060 H   0  0  0  0  0
    4.5991   -4.0277   -4.0799 H   0  0  0  0  0
    4.2349   -4.2278   -6.4884 H   0  0  0  0  0
    0.0350   -3.3762   -5.9256 H   0  0  0  0  0
    0.4088   -3.1942   -3.5110 H   0  0  0  0  0
    3.6306   -4.3695   -8.8769 H   0  0  0  0  0
    2.0573   -4.8847   -9.5254 H   0  0  0  0  0
    2.6683   -5.6456   -8.0525 H   0  0  0  0  0
    2.4679   -1.0359   -6.4883 H   0  0  0  0  0
   -0.5944   -1.0718  -10.3419 H   0  0  0  0  0
   -2.1133   -0.7805   -9.4995 H   0  0  0  0  0
   -1.3618   -2.3768   -9.3821 H   0  0  0  0  0
    0.8253    2.5355   -4.7821 H   0  0  0  0  0
   -0.3755    4.1947   -3.3854 H   0  0  0  0  0
   -4.1303    2.8238   -4.9193 H   0  0  0  0  0
   -2.9656    1.1642   -6.3348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2767434

>  <PubChem CID>
23728581

>  <Formula>
C25H28FN5O

>  <Molecular Weight>
433.531000

>  <IUPAC Name>
2-(4-fluorophenyl)-N,4-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCN1)CC2=CC=C(C=C2)N(C)C(=O)C3=CN=C(N=C3C)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@H]1CN(CCN1)CC2=CC=C(C=C2)N(C)C(=O)C3=CN=C(N=C3C)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H28FN5O/c1-17-15-31(13-12-27-17)16-19-4-10-22(11-5-19)30(3)25(32)23-14-28-24(29-18(23)2)20-6-8-21(26)9-7-20/h4-11,14,17,27H,12-13,15-16H2,1-3H3/t17-/m0/s1

>  <InChI Key>
IBUDXZWGNZFJIV-KRWDZBQOSA-N

