
 CHEMBL1762706

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.3172    1.6144    2.8909 C   0  0  0  0  0
    5.2452    1.0311    1.8386 C   0  0  0  0  0
    4.6119    0.7965    0.5372 N   0  0  0  0  0
    4.0666   -0.5379    0.2815 C   0  0  0  0  0
    2.5969   -0.6542    0.6163 C   0  0  0  0  0
    1.6244   -0.3179   -0.3366 C   0  0  0  0  0
    0.2646   -0.4196   -0.0357 C   0  0  0  0  0
   -0.1398   -0.8483    1.2264 C   0  0  0  0  0
    0.8144   -1.1838    2.1831 C   0  0  0  0  0
    2.1742   -1.0952    1.8796 C   0  0  0  0  0
    4.5446    1.7402   -0.4915 C   0  0  0  0  0
    4.1275    1.4513   -1.6183 O   0  0  0  0  0
    4.9682    3.1910   -0.2047 C   0  0  0  0  0
    6.4283    3.3135   -0.0511 N   0  0  0  0  0
    7.1497    3.1993   -1.3414 C   0  0  0  0  0
    7.1613    4.4635   -2.2423 C   0  0  0  0  0
    7.5755    5.6407   -1.4529 N   0  0  0  0  0
    6.7427    5.8448   -0.2591 C   0  0  0  0  0
    6.7990    4.5759    0.6204 C   0  0  0  0  0
    8.0068    6.7529   -2.1773 C   0  0  0  0  0
    8.0504    6.6860   -3.5220 N   0  0  0  0  0
    8.5664    7.7158   -4.2075 C   0  0  0  0  0
    9.0493    8.8284   -3.6434 N   0  0  0  0  0
    8.9923    8.8864   -2.3085 C   0  0  0  0  0
    8.4903    7.8749   -1.5281 C   0  0  0  0  0
    8.6285    7.5525   -5.5854 N   0  0  0  0  0
    9.8899    7.9715   -6.1899 C   0  0  0  0  0
   11.0260    6.9859   -5.8785 C   0  0  0  0  0
   12.3380    7.4009   -6.4998 C   0  0  0  0  0
   13.2783    8.1209   -5.7487 C   0  0  0  0  0
   14.4942    8.5057   -6.3183 C   0  0  0  0  0
   14.7720    8.1782   -7.6433 C   0  0  0  0  0
   13.8435    7.4715   -8.4044 C   0  0  0  0  0
   12.6282    7.0844   -7.8344 C   0  0  0  0  0
   16.2711    8.6497   -8.3442 Cl  0  0  0  0  0
    4.8967    1.9143    3.7710 H   0  0  0  0  0
    3.5799    0.8816    3.2228 H   0  0  0  0  0
    3.7744    2.4899    2.5265 H   0  0  0  0  0
    5.6664    0.0863    2.2018 H   0  0  0  0  0
    6.0989    1.6971    1.7157 H   0  0  0  0  0
    4.6433   -1.2815    0.8444 H   0  0  0  0  0
    4.2123   -0.7997   -0.7743 H   0  0  0  0  0
    1.9259    0.0231   -1.3261 H   0  0  0  0  0
   -0.4755   -0.1621   -0.7887 H   0  0  0  0  0
   -1.1976   -0.9215    1.4608 H   0  0  0  0  0
    0.4992   -1.5154    3.1698 H   0  0  0  0  0
    2.9049   -1.3674    2.6376 H   0  0  0  0  0
    4.4463    3.5060    0.7043 H   0  0  0  0  0
    4.5863    3.8320   -1.0088 H   0  0  0  0  0
    6.7843    2.3429   -1.9195 H   0  0  0  0  0
    8.1929    2.9583   -1.0967 H   0  0  0  0  0
    7.8623    4.2672   -3.0638 H   0  0  0  0  0
    6.1672    4.6308   -2.6750 H   0  0  0  0  0
    7.0854    6.6800    0.3591 H   0  0  0  0  0
    5.7089    6.0617   -0.5556 H   0  0  0  0  0
    7.8279    4.4590    0.9870 H   0  0  0  0  0
    6.1863    4.7229    1.5186 H   0  0  0  0  0
    9.3953    9.7912   -1.8639 H   0  0  0  0  0
    8.5323    7.9605   -0.4534 H   0  0  0  0  0
    8.3760    6.5847   -5.7543 H   0  0  0  0  0
   10.1600    8.9948   -5.8977 H   0  0  0  0  0
    9.7362    8.0079   -7.2753 H   0  0  0  0  0
   10.7594    5.9831   -6.2381 H   0  0  0  0  0
   11.1604    6.8789   -4.7948 H   0  0  0  0  0
   13.0701    8.3831   -4.7129 H   0  0  0  0  0
   15.2172    9.0578   -5.7238 H   0  0  0  0  0
   14.0595    7.2178   -9.4385 H   0  0  0  0  0
   11.9121    6.5303   -8.4379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
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 14 19  1  0  0  0
 14 15  1  0  0  0
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 16 17  1  0  0  0
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 17 20  1  0  0  0
 18 19  1  0  0  0
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 19 56  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
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 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762706

>  <PubChem CID>
54585913

>  <Formula>
C27H33ClN6O

>  <Molecular Weight>
493.052000

>  <IUPAC Name>
N-benzyl-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC1=CC=CC=C1)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCN(CC1=CC=CC=C1)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C27H33ClN6O/c1-2-33(20-23-6-4-3-5-7-23)26(35)21-32-16-18-34(19-17-32)25-13-15-30-27(31-25)29-14-12-22-8-10-24(28)11-9-22/h3-11,13,15H,2,12,14,16-21H2,1H3,(H,29,30,31)

>  <InChI Key>
MXNMLKLGPPABBZ-UHFFFAOYSA-N

