
 JMC516547 Compound 5

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.6565    0.4994   -1.0445 C   0  0  0  0  0
   -0.3654    1.2462   -0.1546 C   0  0  0  0  0
   -1.5276    0.3901    0.1734 N   0  0  0  0  0
   -1.1121   -0.9196    0.7287 C   0  0  0  0  0
   -0.0638   -1.6206   -0.1701 C   0  0  0  0  0
    1.1186   -0.7760   -0.4589 N   0  0  0  0  0
   -2.5363    0.3180   -0.8053 C   0  0  0  0  0
   -2.9998   -0.8806   -1.1949 N   0  0  0  0  0
   -3.9540   -0.9174   -2.1249 C   0  0  0  0  0
   -4.5262    0.1490   -2.6768 N   0  0  0  0  0
   -4.0939    1.3552   -2.2638 C   0  0  0  0  0
   -3.0931    1.4765   -1.3170 C   0  0  0  0  0
   -4.7488    2.5206   -2.8993 C   0  0  0  0  0
   -5.2418    2.4336   -4.2162 C   0  0  0  0  0
   -5.8503    3.5250   -4.8471 C   0  0  0  0  0
   -5.9849    4.7363   -4.1695 C   0  0  0  0  0
   -5.5161    4.8465   -2.8591 C   0  0  0  0  0
   -4.9092    3.7501   -2.2329 C   0  0  0  0  0
   -6.6027    5.8594   -4.8119 C   0  0  0  0  0
   -7.0988    6.7719   -5.3279 N   0  0  0  0  0
   -4.4238   -2.1579   -2.5074 N   0  0  0  0  0
    0.2248    0.3060   -2.0341 H   0  0  0  0  0
    1.5290    1.1430   -1.2024 H   0  0  0  0  0
   -0.6484    2.1910   -0.6295 H   0  0  0  0  0
    0.1230    1.5236    0.7888 H   0  0  0  0  0
   -0.6594   -0.7340    1.7118 H   0  0  0  0  0
   -1.9668   -1.5797    0.9212 H   0  0  0  0  0
    0.2800   -2.5335    0.3286 H   0  0  0  0  0
   -0.5140   -1.9344   -1.1188 H   0  0  0  0  0
    1.5819   -0.5718    0.4265 H   0  0  0  0  0
   -2.7614    2.4467   -0.9771 H   0  0  0  0  0
   -5.1464    1.4981   -4.7682 H   0  0  0  0  0
   -6.2141    3.4149   -5.8672 H   0  0  0  0  0
   -5.6220    5.7819   -2.3121 H   0  0  0  0  0
   -4.5783    3.8708   -1.2033 H   0  0  0  0  0
   -5.3733   -2.0668   -2.8410 H   0  0  0  0  0
   -4.2606   -2.8207   -1.7625 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 20  3  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
JMC516547 Compound 5

>  <PubChem CID>
25130576

>  <Formula>
C15H16N6

>  <Molecular Weight>
280.335000

>  <IUPAC Name>
4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1)C2=NC(=NC(=C2)C3=CC=C(C=C3)C#N)N

>  <Isomeric SMILES>
C1CN(CCN1)C2=NC(=NC(=C2)C3=CC=C(C=C3)C#N)N

>  <InChI Std. ID>
InChI=1S/C15H16N6/c16-10-11-1-3-12(4-2-11)13-9-14(20-15(17)19-13)21-7-5-18-6-8-21/h1-4,9,18H,5-8H2,(H2,17,19,20)

>  <InChI Key>
GXPQVRIHPFBPOG-UHFFFAOYSA-N

