
 CHEMBL3675738

 60 64  0  0  0  0  0  0  0  0999 V2000
   -0.0261    2.1675   -3.7123 C   0  0  0  0  0
    0.6125    3.2620   -2.8714 C   0  0  0  0  0
    1.7151    2.7631   -1.9935 C   0  0  0  0  0
    2.9162    2.5267   -2.5332 N   0  0  0  0  0
    3.6976    2.1285   -1.5001 N   0  0  0  0  0
    5.0400    1.7240   -1.5418 C   0  0  0  0  0
    5.6625    1.4044   -0.3920 C   0  0  0  0  0
    4.8519    1.5247    0.8597 C   0  0  0  0  0
    3.5991    1.8773    0.9071 N   0  0  0  0  0
    3.0022    2.1681   -0.2894 C   0  0  0  0  0
    1.6968    2.5144   -0.5924 C   0  0  0  0  0
    0.5632    2.6294    0.3704 C   0  0  0  0  0
   -0.0642    1.2539    0.4330 C   0  0  0  0  0
    0.4741    0.2572    1.2586 C   0  0  0  0  0
   -0.0540   -1.0386    1.2667 C   0  0  0  0  0
   -1.1275   -1.3580    0.4258 C   0  0  0  0  0
   -1.6882   -0.3593   -0.3819 C   0  0  0  0  0
   -1.1714    0.9380   -0.3656 C   0  0  0  0  0
   -1.6528   -2.6784    0.3642 N   0  0  0  0  0
   -1.3584   -3.7526    1.1774 C   0  0  0  0  0
   -2.1193   -4.8226    0.7475 C   0  0  0  0  0
   -2.8134   -4.3081   -0.3649 C   0  0  0  0  0
   -2.5513   -3.0233   -0.5943 N   0  0  0  0  0
   -2.2062   -6.1940    1.3235 C   0  0  0  0  0
   -3.3657   -6.2488    2.2162 N   0  0  0  0  0
   -4.6244   -6.5235    1.4543 C   0  0  0  0  0
   -5.0216   -7.5225    2.5696 C   0  0  0  0  0
   -3.4944   -7.5999    2.8300 C   0  0  0  0  0
   -5.6877   -6.7943    3.6643 N   0  0  0  0  0
    5.5451    1.2190    2.1630 C   0  0  0  0  0
    5.7145    1.6554   -2.8758 C   0  0  0  0  0
   -0.8372    2.5841   -4.3191 H   0  0  0  0  0
   -0.4433    1.3731   -3.0904 H   0  0  0  0  0
    0.7028    1.7096   -4.3889 H   0  0  0  0  0
   -0.1591    3.7499   -2.2665 H   0  0  0  0  0
    1.0094    4.0368   -3.5396 H   0  0  0  0  0
    6.6916    1.0801   -0.3345 H   0  0  0  0  0
   -0.1676    3.3782    0.0466 H   0  0  0  0  0
    0.9091    2.9357    1.3643 H   0  0  0  0  0
    1.3369    0.4813    1.8867 H   0  0  0  0  0
    0.4210   -1.7770    1.9045 H   0  0  0  0  0
   -2.5313   -0.5783   -1.0350 H   0  0  0  0  0
   -1.6261    1.6928   -1.0013 H   0  0  0  0  0
   -0.6788   -3.6688    2.0116 H   0  0  0  0  0
   -3.5195   -4.8168   -1.0091 H   0  0  0  0  0
   -1.2953   -6.3903    1.9036 H   0  0  0  0  0
   -2.2372   -6.9438    0.5226 H   0  0  0  0  0
   -4.4937   -7.0092    0.4775 H   0  0  0  0  0
   -5.2770   -5.6550    1.3172 H   0  0  0  0  0
   -5.5204   -8.4427    2.2600 H   0  0  0  0  0
   -3.1789   -7.6586    3.8772 H   0  0  0  0  0
   -3.0061   -8.4159    2.2799 H   0  0  0  0  0
   -5.2405   -5.8885    3.8320 H   0  0  0  0  0
   -5.6505   -7.2804    4.5578 H   0  0  0  0  0
    6.5834    0.9156    2.0060 H   0  0  0  0  0
    5.0133    0.4110    2.6742 H   0  0  0  0  0
    5.5294    2.1114    2.7951 H   0  0  0  0  0
    6.7519    1.3150   -2.7885 H   0  0  0  0  0
    5.7290    2.6398   -3.3543 H   0  0  0  0  0
    5.1934    0.9532   -3.5355 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  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 31  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 30  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 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675738

>  <PubChem CID>
68379533

>  <Formula>
C24H29N7

>  <Molecular Weight>
415.545000

>  <IUPAC Name>
1-[[1-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]pyrazol-4-yl]methyl]azetidin-3-amine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(C=N4)CN5CC(C5)N)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(C=N4)CN5CC(C5)N)C)C

>  <InChI Std. ID>
InChI=1S/C24H29N7/c1-4-23-22(24-27-16(2)9-17(3)31(24)28-23)10-18-5-7-21(8-6-18)30-13-19(11-26-30)12-29-14-20(25)15-29/h5-9,11,13,20H,4,10,12,14-15,25H2,1-3H3

>  <InChI Key>
IXWBQHXFJSGVJN-UHFFFAOYSA-N

