
 CHEMBL3675739

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.0952    4.3899    4.7380 C   0  0  0  0  0
    0.7498    3.3698    3.6613 C   0  0  0  0  0
   -0.2848    3.8347    2.6836 C   0  0  0  0  0
   -1.2990    4.6031    3.0956 N   0  0  0  0  0
   -2.0438    4.8362    1.9889 N   0  0  0  0  0
   -3.2290    5.5805    1.8937 C   0  0  0  0  0
   -3.8210    5.7143    0.6942 C   0  0  0  0  0
   -3.1426    5.0494   -0.4627 C   0  0  0  0  0
   -2.0466    4.3512   -0.3842 N   0  0  0  0  0
   -1.4892    4.2282    0.8600 C   0  0  0  0  0
   -0.3752    3.5331    1.2961 C   0  0  0  0  0
    0.5292    2.6877    0.4703 C   0  0  0  0  0
   -0.0614    1.2964    0.4875 C   0  0  0  0  0
    0.3061    0.3637    1.4673 C   0  0  0  0  0
   -0.2414   -0.9231    1.4687 C   0  0  0  0  0
   -1.1611   -1.3025    0.4816 C   0  0  0  0  0
   -1.5427   -0.3712   -0.4930 C   0  0  0  0  0
   -0.9982    0.9162   -0.4844 C   0  0  0  0  0
   -1.6607   -2.6349    0.4627 N   0  0  0  0  0
   -2.4972   -3.2066   -0.4712 C   0  0  0  0  0
   -2.5654   -4.5589   -0.1983 C   0  0  0  0  0
   -1.8198   -4.6952    0.9878 C   0  0  0  0  0
   -1.2954   -3.5423    1.4056 N   0  0  0  0  0
   -3.2615   -5.6170   -0.9837 C   0  0  0  0  0
   -2.3210   -6.3182   -1.8749 N   0  0  0  0  0
   -2.9710   -7.4589   -2.5442 C   0  0  0  0  0
   -3.9686   -7.0557   -3.6372 C   0  0  0  0  0
   -3.3722   -6.0867   -4.6653 C   0  0  0  0  0
   -2.6194   -4.9499   -3.9652 C   0  0  0  0  0
   -1.6699   -5.4642   -2.8810 C   0  0  0  0  0
   -2.5090   -6.8015   -5.6114 N   0  0  0  0  0
   -3.7795    5.2117   -1.8200 C   0  0  0  0  0
   -3.7809    6.1846    3.1470 C   0  0  0  0  0
    1.8951    4.0067    5.3790 H   0  0  0  0  0
    0.2308    4.6057    5.3761 H   0  0  0  0  0
    1.4341    5.3339    4.2964 H   0  0  0  0  0
    0.3973    2.4479    4.1365 H   0  0  0  0  0
    1.6730    3.1211    3.1275 H   0  0  0  0  0
   -4.7359    6.2669    0.5325 H   0  0  0  0  0
    1.5515    2.6760    0.8631 H   0  0  0  0  0
    0.5968    3.0625   -0.5578 H   0  0  0  0  0
    1.0270    0.6272    2.2370 H   0  0  0  0  0
    0.0709   -1.6258    2.2398 H   0  0  0  0  0
   -2.2581   -0.6070   -1.2737 H   0  0  0  0  0
   -1.3114    1.6318   -1.2435 H   0  0  0  0  0
   -2.9189   -2.6408   -1.2875 H   0  0  0  0  0
   -1.6316   -5.5940    1.5598 H   0  0  0  0  0
   -4.1038   -5.1759   -1.5297 H   0  0  0  0  0
   -3.6909   -6.3346   -0.2717 H   0  0  0  0  0
   -3.4738   -8.0946   -1.8042 H   0  0  0  0  0
   -2.1903   -8.0948   -2.9825 H   0  0  0  0  0
   -4.3452   -7.9568   -4.1370 H   0  0  0  0  0
   -4.8447   -6.5846   -3.1745 H   0  0  0  0  0
   -4.1914   -5.6556   -5.2515 H   0  0  0  0  0
   -2.0545   -4.3572   -4.6959 H   0  0  0  0  0
   -3.3478   -4.2592   -3.5212 H   0  0  0  0  0
   -0.8646   -6.0437   -3.3518 H   0  0  0  0  0
   -1.1480   -4.6210   -2.4160 H   0  0  0  0  0
   -1.7070   -7.2069   -5.1289 H   0  0  0  0  0
   -2.1237   -6.1429   -6.2891 H   0  0  0  0  0
   -4.7212    5.7632   -1.7591 H   0  0  0  0  0
   -3.9758    4.2248   -2.2480 H   0  0  0  0  0
   -3.0931    5.7549   -2.4755 H   0  0  0  0  0
   -4.7111    6.7304    2.9578 H   0  0  0  0  0
   -3.0663    6.8899    3.5831 H   0  0  0  0  0
   -4.0001    5.4068    3.8858 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  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 33  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 32  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 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675739

>  <PubChem CID>
68379190

>  <Formula>
C26H33N7

>  <Molecular Weight>
443.599000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(C=N4)CN5CCC(CC5)N)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)N4C=C(C=N4)CN5CCC(CC5)N)C)C

>  <InChI Std. ID>
InChI=1S/C26H33N7/c1-4-25-24(26-29-18(2)13-19(3)33(26)30-25)14-20-5-7-23(8-6-20)32-17-21(15-28-32)16-31-11-9-22(27)10-12-31/h5-8,13,15,17,22H,4,9-12,14,16,27H2,1-3H3

>  <InChI Key>
AQXAHWJITJTGRT-UHFFFAOYSA-N

