
 CHEMBL3675724

 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.3151    2.5000    4.4320 C   0  0  0  0  0
   -0.1710    3.1970    3.7094 C   0  0  0  0  0
   -0.6196    3.9524    2.4997 C   0  0  0  0  0
   -1.4395    4.9969    2.6544 N   0  0  0  0  0
   -1.6419    5.4785    1.4051 N   0  0  0  0  0
   -2.4434    6.5643    1.0221 C   0  0  0  0  0
   -2.4828    6.9211   -0.2722 C   0  0  0  0  0
   -1.6433    6.1149   -1.2131 C   0  0  0  0  0
   -0.9156    5.0905   -0.8716 N   0  0  0  0  0
   -0.9159    4.7563    0.4550 C   0  0  0  0  0
   -0.2718    3.7390    1.1373 C   0  0  0  0  0
    0.6258    2.7100    0.5389 C   0  0  0  0  0
   -0.0448    1.3646    0.7007 C   0  0  0  0  0
    0.6006    0.3376    1.4037 C   0  0  0  0  0
    0.0025   -0.9186    1.5447 C   0  0  0  0  0
   -1.2539   -1.1794    0.9879 C   0  0  0  0  0
   -1.8846   -0.1674    0.2556 C   0  0  0  0  0
   -1.2868    1.0891    0.1112 C   0  0  0  0  0
   -1.8224   -2.5275    1.1215 C   0  0  0  0  0
   -3.1357   -2.8059    1.1559 C   0  0  0  0  0
   -3.6870   -4.1998    1.2486 C   0  0  0  0  0
   -4.5607   -4.5210    0.1092 N   0  0  0  0  0
   -3.8291   -4.5492   -1.1782 C   0  0  0  0  0
   -2.8800   -5.7557   -1.3526 C   0  0  0  0  0
   -3.5602   -7.0506   -1.1691 N   0  0  0  0  0
   -4.2754   -7.0551    0.1190 C   0  0  0  0  0
   -5.2099   -5.8359    0.3085 C   0  0  0  0  0
   -1.6373    6.5335   -2.6622 C   0  0  0  0  0
   -3.2236    7.2704    2.0867 C   0  0  0  0  0
   -0.9324    1.9280    5.2829 H   0  0  0  0  0
   -1.8448    1.8114    3.7657 H   0  0  0  0  0
   -2.0407    3.2246    4.8143 H   0  0  0  0  0
    0.5856    2.4537    3.4380 H   0  0  0  0  0
    0.3223    3.8925    4.4010 H   0  0  0  0  0
   -3.0733    7.7438   -0.6529 H   0  0  0  0  0
    1.5993    2.7321    1.0433 H   0  0  0  0  0
    0.8111    2.8937   -0.5257 H   0  0  0  0  0
    1.5789    0.5059    1.8489 H   0  0  0  0  0
    0.5313   -1.6919    2.0985 H   0  0  0  0  0
   -2.8428   -0.3450   -0.2266 H   0  0  0  0  0
   -1.7994    1.8552   -0.4694 H   0  0  0  0  0
   -1.0981   -3.3381    1.1852 H   0  0  0  0  0
   -3.8765   -2.0113    1.1144 H   0  0  0  0  0
   -4.2778   -4.2389    2.1727 H   0  0  0  0  0
   -2.8777   -4.9293    1.3684 H   0  0  0  0  0
   -3.2761   -3.6180   -1.3434 H   0  0  0  0  0
   -4.5763   -4.5776   -1.9829 H   0  0  0  0  0
   -2.4516   -5.7298   -2.3604 H   0  0  0  0  0
   -2.0354   -5.6854   -0.6568 H   0  0  0  0  0
   -4.2556   -7.1406   -1.9111 H   0  0  0  0  0
   -4.8705   -7.9735    0.1799 H   0  0  0  0  0
   -3.5460   -7.1067    0.9357 H   0  0  0  0  0
   -6.0341   -5.9151   -0.4129 H   0  0  0  0  0
   -5.6820   -5.8828    1.2975 H   0  0  0  0  0
   -2.3027    7.3822   -2.8389 H   0  0  0  0  0
   -1.9618    5.6936   -3.2835 H   0  0  0  0  0
   -0.6206    6.8171   -2.9486 H   0  0  0  0  0
   -3.8134    8.0970    1.6755 H   0  0  0  0  0
   -2.5542    7.6882    2.8460 H   0  0  0  0  0
   -3.9198    6.5811    2.5756 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675724

>  <PubChem CID>
68378930

>  <Formula>
C24H31N5

>  <Molecular Weight>
389.547000

>  <IUPAC Name>
2-ethyl-5,7-dimethyl-3-[[4-[(E)-3-piperazin-1-ylprop-1-enyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCN4CCNCC4)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CN4CCNCC4)C)C

>  <InChI Std. ID>
InChI=1S/C24H31N5/c1-4-23-22(24-26-18(2)16-19(3)29(24)27-23)17-21-9-7-20(8-10-21)6-5-13-28-14-11-25-12-15-28/h5-10,16,25H,4,11-15,17H2,1-3H3/b6-5+

>  <InChI Key>
DWHANZZHQUPPRN-AATRIKPKSA-N

