
 CHEMBL1644250

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.6790   13.6940   -4.1835 C   0  0  0  0  0
    3.9303   12.6449   -3.5803 O   0  0  0  0  0
    4.5886   11.4565   -3.4191 C   0  0  0  0  0
    3.7642   10.3415   -3.2589 C   0  0  0  0  0
    4.3131    9.0673   -3.0982 C   0  0  0  0  0
    5.7009    8.8968   -3.0847 C   0  0  0  0  0
    6.5258   10.0219   -3.2102 C   0  0  0  0  0
    5.9729   11.2953   -3.3792 C   0  0  0  0  0
    6.3104    7.5287   -2.9201 C   0  0  0  0  0
    6.5421    7.1612   -1.4479 C   0  0  0  0  0
    7.2068    5.8572   -1.3204 N   0  0  0  0  0
    8.5861    5.8548   -1.5971 C   0  0  0  0  0
    9.2535    7.0095   -1.7121 N   0  0  0  0  0
   10.5684    6.9361   -1.9380 C   0  0  0  0  0
   11.2772    5.8080   -2.0651 N   0  0  0  0  0
   10.5934    4.6532   -1.9388 C   0  0  0  0  0
    9.2350    4.6386   -1.6790 C   0  0  0  0  0
   11.3884    3.4212   -2.1019 C   0  0  0  0  0
   12.7082    3.3483   -1.6337 C   0  0  0  0  0
   13.4776    2.1827   -1.7765 C   0  0  0  0  0
   12.9759    1.0473   -2.4194 C   0  0  0  0  0
   11.6551    1.1235   -2.8859 C   0  0  0  0  0
   10.8760    2.2799   -2.7331 C   0  0  0  0  0
   13.6945   -0.1353   -2.5811 N   0  0  0  0  0
   13.8601   -0.6175   -3.9728 C   0  0  0  0  0
   15.1782   -0.0934   -4.5680 C   0  0  0  0  0
   16.3055   -0.4803   -3.7633 O   0  0  0  0  0
   16.1767    0.0559   -2.4361 C   0  0  0  0  0
   14.8838   -0.4198   -1.7527 C   0  0  0  0  0
   11.1982    8.1586   -2.0401 O   0  0  0  0  0
   12.5493    8.0515   -2.4656 C   0  0  0  0  0
    3.9914   14.5210   -4.3844 H   0  0  0  0  0
    5.1072   13.3759   -5.1404 H   0  0  0  0  0
    5.4553   14.0654   -3.5073 H   0  0  0  0  0
    2.6845   10.4656   -3.2726 H   0  0  0  0  0
    3.6480    8.2142   -2.9902 H   0  0  0  0  0
    7.6089    9.9120   -3.1771 H   0  0  0  0  0
    6.6494   12.1388   -3.4637 H   0  0  0  0  0
    7.2468    7.4886   -3.4905 H   0  0  0  0  0
    5.6591    6.7799   -3.3902 H   0  0  0  0  0
    5.5701    7.0836   -0.9449 H   0  0  0  0  0
    7.0889    7.9460   -0.9095 H   0  0  0  0  0
    6.7317    5.1377   -1.8565 H   0  0  0  0  0
    8.6942    3.7122   -1.5358 H   0  0  0  0  0
   13.1547    4.2103   -1.1395 H   0  0  0  0  0
   14.4876    2.2064   -1.3829 H   0  0  0  0  0
   11.1996    0.2542   -3.3557 H   0  0  0  0  0
    9.8636    2.2694   -3.1293 H   0  0  0  0  0
   13.0241   -0.3443   -4.6251 H   0  0  0  0  0
   13.8957   -1.7133   -3.9403 H   0  0  0  0  0
   15.3277   -0.5164   -5.5664 H   0  0  0  0  0
   15.1667    0.9989   -4.6652 H   0  0  0  0  0
   17.0425   -0.2838   -1.8588 H   0  0  0  0  0
   16.2288    1.1482   -2.4947 H   0  0  0  0  0
   14.9382   -1.5095   -1.6341 H   0  0  0  0  0
   14.7910   -0.0058   -0.7424 H   0  0  0  0  0
   12.9567    9.0646   -2.5388 H   0  0  0  0  0
   12.6161    7.5948   -3.4593 H   0  0  0  0  0
   13.1580    7.5027   -1.7385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
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 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
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 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644250

>  <PubChem CID>
11502665

>  <Formula>
C24H28N4O3

>  <Molecular Weight>
420.513000

>  <IUPAC Name>
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCNC2=NC(=NC(=C2)C3=CC=C(C=C3)N4CCOCC4)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCNC2=NC(=NC(=C2)C3=CC=C(C=C3)N4CCOCC4)OC

>  <InChI Std. ID>
InChI=1S/C24H28N4O3/c1-29-21-9-3-18(4-10-21)11-12-25-23-17-22(26-24(27-23)30-2)19-5-7-20(8-6-19)28-13-15-31-16-14-28/h3-10,17H,11-16H2,1-2H3,(H,25,26,27)

>  <InChI Key>
BZXYLLKICRAQTA-UHFFFAOYSA-N

