
 CHEMBL493104

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.5652    2.0203   -0.7098 C   0  0  0  0  0
    1.8739    0.6698   -0.2417 N   0  0  0  0  0
    1.2401   -0.3555   -1.1004 C   0  0  0  0  0
    1.8827   -0.5151   -2.4995 C   0  0  0  0  0
    3.3159   -0.8657   -2.3564 N   0  0  0  0  0
    4.0162    0.1940   -1.5763 C   0  0  0  0  0
    3.3346    0.4181   -0.2017 C   0  0  0  0  0
    3.8997   -1.0221   -3.6453 C   0  0  0  0  0
    4.3253    0.1079   -4.2510 N   0  0  0  0  0
    4.8884    0.0081   -5.4448 C   0  0  0  0  0
    5.0750   -1.1293   -6.0938 N   0  0  0  0  0
    4.6470   -2.2762   -5.5066 C   0  0  0  0  0
    4.0416   -2.2942   -4.2379 C   0  0  0  0  0
    3.6717   -3.5557   -3.5538 C   0  0  0  0  0
    4.6584   -4.4846   -3.1749 C   0  0  0  0  0
    4.3150   -5.7207   -2.6160 C   0  0  0  0  0
    2.9784   -6.0431   -2.3990 C   0  0  0  0  0
    1.9850   -5.1368   -2.7530 C   0  0  0  0  0
    2.3298   -3.9150   -3.3389 C   0  0  0  0  0
    4.9363   -3.4622   -6.3634 C   0  0  0  0  0
    4.0407   -4.5309   -6.5388 C   0  0  0  0  0
    4.3473   -5.6157   -7.3739 C   0  0  0  0  0
    5.5485   -5.6422   -8.0845 C   0  0  0  0  0
    6.4449   -4.5838   -7.9496 C   0  0  0  0  0
    6.1411   -3.5157   -7.0980 C   0  0  0  0  0
    5.8543   -6.7386   -8.9553 C   0  0  0  0  0
    6.1057   -7.6250   -9.6621 N   0  0  0  0  0
    5.3833    1.1608   -6.0182 N   0  0  0  0  0
    1.9857    2.7667   -0.0271 H   0  0  0  0  0
    0.4808    2.1810   -0.7138 H   0  0  0  0  0
    1.9411    2.2321   -1.7156 H   0  0  0  0  0
    0.1692   -0.1451   -1.2068 H   0  0  0  0  0
    1.3039   -1.3174   -0.5737 H   0  0  0  0  0
    1.3346   -1.2923   -3.0348 H   0  0  0  0  0
    1.7594    0.4102   -3.0774 H   0  0  0  0  0
    5.0590   -0.1019   -1.4074 H   0  0  0  0  0
    4.0209    1.1544   -2.1090 H   0  0  0  0  0
    3.4997   -0.4746    0.4148 H   0  0  0  0  0
    3.8388    1.2390    0.3242 H   0  0  0  0  0
    5.7111   -4.2632   -3.3408 H   0  0  0  0  0
    5.0930   -6.4344   -2.3573 H   0  0  0  0  0
    2.7108   -7.0015   -1.9614 H   0  0  0  0  0
    0.9391   -5.3838   -2.5884 H   0  0  0  0  0
    1.5268   -3.2587   -3.6569 H   0  0  0  0  0
    3.0764   -4.5359   -6.0367 H   0  0  0  0  0
    3.6313   -6.4303   -7.4699 H   0  0  0  0  0
    7.3794   -4.5712   -8.5072 H   0  0  0  0  0
    6.8565   -2.6969   -7.0199 H   0  0  0  0  0
    6.1307    0.9245   -6.6559 H   0  0  0  0  0
    5.5941    1.8325   -5.2936 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL493104

>  <PubChem CID>
25131233

>  <Formula>
C22H22N6

>  <Molecular Weight>
370.460000

>  <IUPAC Name>
4-[2-amino-6-(4-methylpiperazin-1-yl)-5-phenylpyrimidin-4-yl]benzonitrile

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2C3=CC=CC=C3)C4=CC=C(C=C4)C#N)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2C3=CC=CC=C3)C4=CC=C(C=C4)C#N)N

>  <InChI Std. ID>
InChI=1S/C22H22N6/c1-27-11-13-28(14-12-27)21-19(17-5-3-2-4-6-17)20(25-22(24)26-21)18-9-7-16(15-23)8-10-18/h2-10H,11-14H2,1H3,(H2,24,25,26)

>  <InChI Key>
LQPZZGLWIAIMKL-UHFFFAOYSA-N

