
 VU0080241

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.8564   -0.1386   -1.4399 C   0  0  0  0  0
    4.4617   -0.7683   -1.3776 C   0  0  0  0  0
    3.9051   -0.7860    0.0536 C   0  0  0  0  0
    3.4746    0.6031    0.5245 C   0  0  0  0  0
    2.5352    1.2709   -0.4812 C   0  0  0  0  0
    3.1687    1.2904   -1.8096 N   0  0  0  0  0
    3.4778   -0.0578   -2.3212 C   0  0  0  0  0
    2.3657    2.0156   -2.7139 C   0  0  0  0  0
    1.5080    1.3728   -3.5446 N   0  0  0  0  0
    0.7651    2.0978   -4.3971 C   0  0  0  0  0
    0.7598    3.4262   -4.5619 N   0  0  0  0  0
    1.6339    4.0540   -3.7454 C   0  0  0  0  0
    2.4342    3.4150   -2.8121 C   0  0  0  0  0
    3.1534    4.4448   -2.1971 C   0  0  0  0  0
    2.8449    5.6500   -2.6698 N   0  0  0  0  0
    1.9295    5.4250   -3.6617 N   0  0  0  0  0
    1.4346    6.5142   -4.4714 C   0  0  0  0  0
    1.7733    7.8712   -4.2287 C   0  0  0  0  0
    1.2905    8.8694   -5.1077 C   0  0  0  0  0
    0.4841    8.5630   -6.2059 C   0  0  0  0  0
    0.1275    7.2357   -6.4180 C   0  0  0  0  0
    0.5988    6.2295   -5.5685 C   0  0  0  0  0
   -0.0251    9.6373   -7.1197 C   0  0  0  0  0
    2.6287    8.3562   -3.0854 C   0  0  0  0  0
    6.2559   -0.1908   -2.4586 H   0  0  0  0  0
    6.5505   -0.6748   -0.7836 H   0  0  0  0  0
    5.8522    0.9133   -1.1379 H   0  0  0  0  0
    4.5645   -1.8079   -1.7146 H   0  0  0  0  0
    4.6429   -1.2031    0.7485 H   0  0  0  0  0
    3.0335   -1.4528    0.0846 H   0  0  0  0  0
    2.9755    0.5232    1.4970 H   0  0  0  0  0
    4.3602    1.2317    0.6737 H   0  0  0  0  0
    1.5809    0.7277   -0.5143 H   0  0  0  0  0
    2.3256    2.2888   -0.1296 H   0  0  0  0  0
    2.5655   -0.6652   -2.3990 H   0  0  0  0  0
    3.9232    0.0068   -3.3231 H   0  0  0  0  0
    0.0873    1.5349   -5.0320 H   0  0  0  0  0
    3.8947    4.3613   -1.4130 H   0  0  0  0  0
    1.5554    9.9111   -4.9298 H   0  0  0  0  0
   -0.5134    6.9656   -7.2552 H   0  0  0  0  0
    0.2925    5.2210   -5.8213 H   0  0  0  0  0
    0.5345   10.5691   -6.9903 H   0  0  0  0  0
   -1.0812    9.8355   -6.9149 H   0  0  0  0  0
    0.0862    9.3325   -8.1660 H   0  0  0  0  0
    2.6670    9.4516   -3.0482 H   0  0  0  0  0
    3.6612    8.0121   -3.2014 H   0  0  0  0  0
    2.2125    8.0376   -2.1245 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
VU0080241

>  <PubChem CID>
3260619

>  <Formula>
C19H23N5

>  <Molecular Weight>
321.428000

>  <IUPAC Name>
1-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN(C1)C2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)C)C

>  <Isomeric SMILES>
CC1CCCN(C1)C2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)C)C

>  <InChI Std. ID>
InChI=1S/C19H23N5/c1-13-6-7-17(15(3)9-13)24-19-16(10-22-24)18(20-12-21-19)23-8-4-5-14(2)11-23/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3

>  <InChI Key>
CLQVVBPDAXJGBV-UHFFFAOYSA-N

