
 A-846714

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.3284   -0.4553 C   0  0  0  0  0
    1.5228   -1.0046   -0.1779 N   0  0  0  0  0
    1.1670   -1.9645   -1.2470 C   0  0  0  0  0
    1.9258   -1.7858   -2.5850 C   0  0  0  0  0
    3.3880   -1.7583   -2.3553 N   0  0  0  0  0
    3.7816   -0.7514   -1.3465 C   0  0  0  0  0
    2.9972   -0.9785   -0.0319 C   0  0  0  0  0
    4.0785   -1.6017   -3.5791 C   0  0  0  0  0
    4.5952   -0.4131   -3.9241 N   0  0  0  0  0
    5.2081   -0.3298   -5.1050 C   0  0  0  0  0
    5.4034   -1.3472   -5.9434 N   0  0  0  0  0
    4.9126   -2.5481   -5.5761 C   0  0  0  0  0
    4.2142   -2.7075   -4.3960 C   0  0  0  0  0
    5.1832   -3.6679   -6.5043 C   0  0  0  0  0
    5.3466   -4.9894   -6.0460 C   0  0  0  0  0
    5.6101   -6.0421   -6.9303 C   0  0  0  0  0
    5.7231   -5.7966   -8.2993 C   0  0  0  0  0
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    5.3075   -3.4451   -7.8878 C   0  0  0  0  0
    6.0010   -6.8748   -9.2024 C   0  0  0  0  0
    6.2257   -7.7537   -9.9254 N   0  0  0  0  0
    5.7210    0.8996   -5.4682 N   0  0  0  0  0
    1.2358    1.0134    0.3638 H   0  0  0  0  0
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    1.6557   -2.6239   -3.2394 H   0  0  0  0  0
    1.5972   -0.8613   -3.0778 H   0  0  0  0  0
    4.8529   -0.8478   -1.1290 H   0  0  0  0  0
    3.5998    0.2698   -1.7046 H   0  0  0  0  0
    3.3055   -1.9422    0.3955 H   0  0  0  0  0
    3.2875   -0.2210    0.7061 H   0  0  0  0  0
    3.7985   -3.6590   -4.0938 H   0  0  0  0  0
    5.2933   -5.2183   -4.9838 H   0  0  0  0  0
    5.7345   -7.0493   -6.5375 H   0  0  0  0  0
    5.6620   -4.2801   -9.8423 H   0  0  0  0  0
    5.1984   -2.4366   -8.2859 H   0  0  0  0  0
    6.4951    0.7671   -6.1038 H   0  0  0  0  0
    5.8948    1.4488   -4.6379 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 24  1  0  0  0
  1 25  1  0  0  0
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  2  3  1  0  0  0
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  3 26  1  0  0  0
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  4  5  1  0  0  0
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  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
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 22 40  1  0  0  0
M  END

>  <Chemical Name>
A-846714

>  <PubChem CID>
25130235

>  <Formula>
C16H18N6

>  <Molecular Weight>
294.362000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C16H18N6/c1-21-6-8-22(9-7-21)15-10-14(19-16(18)20-15)13-4-2-12(11-17)3-5-13/h2-5,10H,6-9H2,1H3,(H2,18,19,20)

>  <InChI Key>
QFKQUMBUFVKQBH-UHFFFAOYSA-N

