
 CHEMBL3785407

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.9062   -1.6405    2.2713 C   0  0  0  0  0
    4.9479   -1.1185    1.2699 C   0  0  0  0  0
    4.6719   -1.5610   -0.2142 C   0  0  0  0  0
    3.3141   -1.0576   -0.7404 C   0  0  0  0  0
    5.7891   -1.0356   -1.1451 C   0  0  0  0  0
    4.6864   -3.1027   -0.3194 C   0  0  0  0  0
    4.9952    0.3423    1.3849 N   0  0  0  0  0
    5.9374    0.8772    2.2661 C   0  0  0  0  0
    6.3393    0.2154    3.3937 N   0  0  0  0  0
    7.2481    0.7901    4.2390 C   0  0  0  0  0
    7.8866    1.9856    4.1523 N   0  0  0  0  0
    7.4944    2.6293    3.0324 C   0  0  0  0  0
    7.9264    3.8466    2.5967 C   0  0  0  0  0
    8.8417    4.8330    3.0612 C   0  0  0  0  0
    9.0298    5.9526    2.3380 C   0  0  0  0  0
    8.3145    6.1789    1.0929 C   0  0  0  0  0
    7.4506    5.2447    0.6608 C   0  0  0  0  0
    7.2462    4.0752    1.4000 N   0  0  0  0  0
    6.4118    3.0461    1.0759 N   0  0  0  0  0
    6.5494    2.1470    2.0738 C   0  0  0  0  0
    4.1470   -1.3256    3.2925 H   0  0  0  0  0
    3.8658   -2.7330    2.2805 H   0  0  0  0  0
    2.9046   -1.2568    2.0530 H   0  0  0  0  0
    5.9222   -1.5466    1.5464 H   0  0  0  0  0
    2.4780   -1.4832   -0.1761 H   0  0  0  0  0
    3.1711   -1.3445   -1.7890 H   0  0  0  0  0
    3.2359    0.0330   -0.6886 H   0  0  0  0  0
    6.7770   -1.3496   -0.7904 H   0  0  0  0  0
    5.7886    0.0563   -1.2186 H   0  0  0  0  0
    5.6662   -1.4212   -2.1642 H   0  0  0  0  0
    5.6187   -3.5166    0.0809 H   0  0  0  0  0
    4.6016   -3.4284   -1.3629 H   0  0  0  0  0
    3.8521   -3.5585    0.2229 H   0  0  0  0  0
    4.9850    0.8828    0.5237 H   0  0  0  0  0
    7.4967    0.1945    5.1147 H   0  0  0  0  0
    9.3762    4.6648    3.9923 H   0  0  0  0  0
    9.7246    6.7179    2.6722 H   0  0  0  0  0
    8.4954    7.0934    0.5400 H   0  0  0  0  0
    6.8806    5.3350   -0.2540 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3785407

>  <PubChem CID>
127033445

>  <Formula>
C15H19N5

>  <Molecular Weight>
269.352000

>  <IUPAC Name>
N-[(2R)-3,3-dimethylbutan-2-yl]pyrido[3,4]pyrazolo[1,3-d]pyrimidin-4-amine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C(C)(C)C)NC1=NC=NC2=C3C=CC=CN3N=C21

>  <Isomeric SMILES>
C[C@H](C(C)(C)C)NC1=NC=NC2=C3C=CC=CN3N=C21

>  <InChI Std. ID>
InChI=1S/C15H19N5/c1-10(15(2,3)4)18-14-13-12(16-9-17-14)11-7-5-6-8-20(11)19-13/h5-10H,1-4H3,(H,16,17,18)/t10-/m1/s1

>  <InChI Key>
COFRNOOALHPCJT-SNVBAGLBSA-N

