
 CHEMBL1762704

 71 75  0  0  0  0  0  0  0  0999 V2000
    4.2280    2.4694    3.2316 C   0  0  0  0  0
    2.7378    2.3182    3.1659 C   0  0  0  0  0
    3.6258    1.2530    2.5697 C   0  0  0  0  0
    3.8039   -0.0833    3.2305 C   0  0  0  0  0
    3.3397   -1.1804    2.3846 N   0  0  0  0  0
    1.9566   -1.6262    2.5416 C   0  0  0  0  0
    1.0226   -1.0207    1.5214 C   0  0  0  0  0
    0.8352   -1.6290    0.2762 C   0  0  0  0  0
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   -0.7019    0.1052   -0.3974 N   0  0  0  0  0
   -0.5082    0.6795    0.8072 C   0  0  0  0  0
    0.3271    0.1611    1.7862 C   0  0  0  0  0
    4.1562   -1.8609    1.4829 C   0  0  0  0  0
    3.7790   -2.8834    0.8990 O   0  0  0  0  0
    5.5515   -1.2926    1.1837 C   0  0  0  0  0
    6.5594   -1.7694    2.1576 N   0  0  0  0  0
    6.9350   -3.1908    1.9066 C   0  0  0  0  0
    7.7873   -3.4511    0.6324 C   0  0  0  0  0
    8.9543   -2.5462    0.6030 N   0  0  0  0  0
    8.6108   -1.1335    0.7829 C   0  0  0  0  0
    7.7890   -0.9411    2.0771 C   0  0  0  0  0
   10.1842   -3.0852    0.9443 C   0  0  0  0  0
   10.4040   -4.3815    0.6456 N   0  0  0  0  0
   11.6074   -4.9181    0.8819 C   0  0  0  0  0
   12.6174   -4.2645    1.4587 N   0  0  0  0  0
   12.3890   -2.9812    1.7633 C   0  0  0  0  0
   11.1965   -2.3426    1.5187 C   0  0  0  0  0
   11.7620   -6.2337    0.4814 N   0  0  0  0  0
   12.7017   -7.0527    1.2265 C   0  0  0  0  0
   12.1576   -7.4369    2.6072 C   0  0  0  0  0
   13.1191   -8.3243    3.3601 C   0  0  0  0  0
   14.0741   -7.7615    4.2185 C   0  0  0  0  0
   14.9799   -8.5773    4.8996 C   0  0  0  0  0
   14.9383   -9.9581    4.7198 C   0  0  0  0  0
   13.9995  -10.5302    3.8640 C   0  0  0  0  0
   13.0920   -9.7149    3.1841 C   0  0  0  0  0
   16.0560  -10.9632    5.5572 Cl  0  0  0  0  0
    4.6933    3.2156    2.5980 H   0  0  0  0  0
    4.7025    2.3588    4.2022 H   0  0  0  0  0
    2.1963    2.9621    2.4819 H   0  0  0  0  0
    2.2090    2.1077    4.0883 H   0  0  0  0  0
    3.6901    1.2056    1.4890 H   0  0  0  0  0
    3.2778   -0.1271    4.1911 H   0  0  0  0  0
    4.8621   -0.2286    3.4621 H   0  0  0  0  0
    1.6093   -1.3965    3.5555 H   0  0  0  0  0
    1.9156   -2.7194    2.4591 H   0  0  0  0  0
    1.3496   -2.5497    0.0162 H   0  0  0  0  0
   -0.2004   -1.4878   -1.6098 H   0  0  0  0  0
   -1.0612    1.5989    0.9744 H   0  0  0  0  0
    0.4273    0.6747    2.7357 H   0  0  0  0  0
    5.4908   -0.2004    1.1941 H   0  0  0  0  0
    5.8020   -1.5548    0.1494 H   0  0  0  0  0
    6.0425   -3.8263    1.8875 H   0  0  0  0  0
    7.5121   -3.5301    2.7779 H   0  0  0  0  0
    8.0528   -4.5140    0.5966 H   0  0  0  0  0
    7.1835   -3.2658   -0.2631 H   0  0  0  0  0
    9.4813   -0.4712    0.7793 H   0  0  0  0  0
    8.0138   -0.8129   -0.0803 H   0  0  0  0  0
    8.4199   -1.1896    2.9405 H   0  0  0  0  0
    7.5314    0.1185    2.1957 H   0  0  0  0  0
   13.2227   -2.4565    2.2193 H   0  0  0  0  0
   11.0942   -1.3041    1.7921 H   0  0  0  0  0
   10.8378   -6.6155    0.3239 H   0  0  0  0  0
   13.6823   -6.5657    1.3067 H   0  0  0  0  0
   12.8756   -7.9654    0.6425 H   0  0  0  0  0
   11.1933   -7.9514    2.5017 H   0  0  0  0  0
   11.9469   -6.5419    3.2062 H   0  0  0  0  0
   14.1184   -6.6830    4.3592 H   0  0  0  0  0
   15.7139   -8.1300    5.5641 H   0  0  0  0  0
   13.9697  -11.6070    3.7206 H   0  0  0  0  0
   12.3652  -10.1721    2.5157 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
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 13 15  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 29 65  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 69  1  0  0  0
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 35 36  2  0  0  0
 35 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762704

>  <PubChem CID>
54581019

>  <Formula>
C28H34ClN7O

>  <Molecular Weight>
520.078000

>  <IUPAC Name>
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(cyclopropylmethyl)-N-(pyridin-4-ylmethyl)acetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1CN(CC2=CC=NC=C2)C(=O)CN3CCN(CC3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC1CN(CC2=CC=NC=C2)C(=O)CN3CCN(CC3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C28H34ClN7O/c29-25-5-3-22(4-6-25)9-13-31-28-32-14-10-26(33-28)35-17-15-34(16-18-35)21-27(37)36(19-23-1-2-23)20-24-7-11-30-12-8-24/h3-8,10-12,14,23H,1-2,9,13,15-21H2,(H,31,32,33)

>  <InChI Key>
MIGAYPGLYCKTFK-UHFFFAOYSA-N

