
 CHEMBL3670938

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.0870    3.6642    5.0400 C   0  0  0  0  0
    1.8043    3.1587    3.6320 C   0  0  0  0  0
    0.5697    3.7129    2.9877 C   0  0  0  0  0
   -0.2349    4.5462    3.6542 N   0  0  0  0  0
   -1.2354    4.8449    2.7915 N   0  0  0  0  0
   -2.3534    5.6585    3.0233 C   0  0  0  0  0
   -3.2377    5.8519    2.0296 C   0  0  0  0  0
   -2.9361    5.1771    0.7283 C   0  0  0  0  0
   -1.9009    4.4184    0.5026 N   0  0  0  0  0
   -1.0421    4.2319    1.5514 C   0  0  0  0  0
    0.1006    3.4609    1.6672 C   0  0  0  0  0
    0.7097    2.5988    0.6159 C   0  0  0  0  0
    0.0561    1.2423    0.7426 C   0  0  0  0  0
    0.6458    0.2258    1.5050 C   0  0  0  0  0
    0.0263   -1.0210    1.6342 C   0  0  0  0  0
   -1.1966   -1.2810    1.0051 C   0  0  0  0  0
   -1.7736   -0.2774    0.2198 C   0  0  0  0  0
   -1.1587    0.9727    0.0958 C   0  0  0  0  0
   -1.8500   -2.5942    1.0795 C   0  0  0  0  0
   -1.8233   -3.3939    2.1588 C   0  0  0  0  0
   -2.4488   -4.7582    2.2004 C   0  0  0  0  0
   -1.4645   -5.8006    2.5317 N   0  0  0  0  0
   -2.1318   -7.1083    2.7130 C   0  0  0  0  0
   -2.6013   -7.7840    1.4027 C   0  0  0  0  0
   -1.5376   -7.9074    0.3911 N   0  0  0  0  0
   -0.9047   -6.5900    0.1675 C   0  0  0  0  0
   -0.4170   -5.9471    1.4947 C   0  0  0  0  0
    0.2661   -6.7584   -0.8003 C   0  0  0  0  0
   -3.9057    5.4003   -0.4046 C   0  0  0  0  0
   -2.5089    6.2679    4.3817 C   0  0  0  0  0
    3.0015    3.2048    5.4287 H   0  0  0  0  0
    1.2688    3.4132    5.7236 H   0  0  0  0  0
    2.2224    4.7507    5.0536 H   0  0  0  0  0
    1.7213    2.0674    3.6716 H   0  0  0  0  0
    2.6674    3.3939    2.9973 H   0  0  0  0  0
   -4.1274    6.4589    2.1237 H   0  0  0  0  0
    1.7951    2.5177    0.7438 H   0  0  0  0  0
    0.5425    3.0113   -0.3862 H   0  0  0  0  0
    1.5962    0.3922    2.0046 H   0  0  0  0  0
    0.5187   -1.7896    2.2243 H   0  0  0  0  0
   -2.7154   -0.4513   -0.2957 H   0  0  0  0  0
   -1.6386    1.7440   -0.5046 H   0  0  0  0  0
   -2.3705   -2.9128    0.1791 H   0  0  0  0  0
   -1.3269   -3.0788    3.0732 H   0  0  0  0  0
   -2.9798   -4.9707    1.2656 H   0  0  0  0  0
   -3.2119   -4.7263    2.9891 H   0  0  0  0  0
   -2.9790   -7.0127    3.4032 H   0  0  0  0  0
   -1.4214   -7.7795    3.2139 H   0  0  0  0  0
   -2.9760   -8.7875    1.6339 H   0  0  0  0  0
   -3.4452   -7.2327    0.9718 H   0  0  0  0  0
   -0.8263   -8.5403    0.7596 H   0  0  0  0  0
   -1.6351   -5.9293   -0.3154 H   0  0  0  0  0
    0.3790   -6.5740    1.9210 H   0  0  0  0  0
    0.0689   -4.9860    1.2895 H   0  0  0  0  0
    1.0387   -7.4173   -0.3891 H   0  0  0  0  0
    0.7297   -5.7893   -1.0149 H   0  0  0  0  0
   -0.0707   -7.1827   -1.7525 H   0  0  0  0  0
   -4.7502    6.0213   -0.0950 H   0  0  0  0  0
   -4.2859    4.4347   -0.7506 H   0  0  0  0  0
   -3.3863    5.8957   -1.2301 H   0  0  0  0  0
   -3.4220    6.8685    4.4546 H   0  0  0  0  0
   -1.6625    6.9242    4.6100 H   0  0  0  0  0
   -2.5650    5.4896    5.1504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  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 30  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 29  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 37  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 28  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
 30 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670938

>  <PubChem CID>
68379102

>  <Formula>
C25H33N5

>  <Molecular Weight>
403.574000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCN4CCNC(C4)C)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CN4CCN[C@H](C4)C)C)C

>  <InChI Std. ID>
InChI=1S/C25H33N5/c1-5-24-23(25-27-18(2)15-20(4)30(25)28-24)16-22-10-8-21(9-11-22)7-6-13-29-14-12-26-19(3)17-29/h6-11,15,19,26H,5,12-14,16-17H2,1-4H3/b7-6+/t19-/m0/s1

>  <InChI Key>
AWNNMHAOHAAAAE-GHOSXJJBSA-N

