
 CHEMBL334237

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.9278    2.8920 C   0  0  0  0  0
    3.6352   -0.0287    1.7762 C   0  0  0  0  0
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    6.4550    2.5065    0.3787 C   0  0  0  0  0
    7.1087    3.8340    0.5596 C   0  0  0  0  0
    6.5116    4.9849    0.4622 N   0  0  0  0  0
    5.1825    4.9702    0.1189 C   0  0  0  0  0
    4.2723    5.9876   -0.1531 C   0  0  0  0  0
    3.0761    5.2943   -0.5152 C   0  0  0  0  0
    3.1969    3.9674   -0.3952 N   0  0  0  0  0
    4.4994    3.7667   -0.0669 N   0  0  0  0  0
    1.7812    5.8254   -1.0173 C   0  0  0  0  0
    4.6021    7.4206   -0.1145 C   0  0  0  0  0
    3.6763    8.4141    0.2459 C   0  0  0  0  0
    4.0159    9.7749    0.2223 C   0  0  0  0  0
    5.3141   10.1765   -0.0821 C   0  0  0  0  0
    6.2582    9.2113   -0.4150 C   0  0  0  0  0
    5.8988    7.8556   -0.4446 C   0  0  0  0  0
    5.5327   11.5259   -0.0522 O   0  0  0  0  0
    6.8816   11.9339    0.1460 C   0  0  0  0  0
    2.3887    8.1098    0.6012 O   0  0  0  0  0
    2.2693    7.9816    2.0185 C   0  0  0  0  0
    8.5869    3.8342    0.8655 C   0  0  0  0  0
    3.4497    0.7230    3.7919 H   0  0  0  0  0
    3.8548    1.9692    2.6115 H   0  0  0  0  0
    5.0970    0.8166    3.1464 H   0  0  0  0  0
    2.5880    0.1678    1.5177 H   0  0  0  0  0
    3.6850   -1.0515    2.1690 H   0  0  0  0  0
    5.5759   -0.0533    0.8485 H   0  0  0  0  0
    4.5634   -2.0069   -0.0532 H   0  0  0  0  0
    4.8913   -0.8919   -1.3727 H   0  0  0  0  0
    2.1534   -1.4616   -0.1244 H   0  0  0  0  0
    2.7313   -1.9475   -1.7183 H   0  0  0  0  0
    2.4416   -0.2363   -1.3784 H   0  0  0  0  0
    3.3854    1.6334   -0.2896 H   0  0  0  0  0
    7.0456    1.6088    0.4782 H   0  0  0  0  0
    1.2584    5.0746   -1.6199 H   0  0  0  0  0
    1.9320    6.7023   -1.6539 H   0  0  0  0  0
    1.1211    6.0878   -0.1855 H   0  0  0  0  0
    3.2648   10.5225    0.4609 H   0  0  0  0  0
    7.2766    9.4727   -0.6806 H   0  0  0  0  0
    6.6632    7.1399   -0.7381 H   0  0  0  0  0
    6.8855   13.0212    0.2710 H   0  0  0  0  0
    7.5027   11.7008   -0.7246 H   0  0  0  0  0
    7.2968   11.4905    1.0576 H   0  0  0  0  0
    1.5925    7.1472    2.2233 H   0  0  0  0  0
    1.8224    8.8948    2.4224 H   0  0  0  0  0
    3.2218    7.7814    2.5236 H   0  0  0  0  0
    8.9805    2.8190    0.9556 H   0  0  0  0  0
    8.7643    4.3686    1.8024 H   0  0  0  0  0
    9.1177    4.3461    0.0567 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
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 17 22  1  0  0  0
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 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL334237

>  <PubChem CID>
44347139

>  <Formula>
C21H28N4O2

>  <Molecular Weight>
368.481000

>  <IUPAC Name>
3-(2,4-dimethoxyphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(CC)NC1=CC(=NC2=C(C(=NN12)C)C3=C(C=C(C=C3)OC)OC)C

>  <Isomeric SMILES>
CCC(CC)NC1=CC(=NC2=C(C(=NN12)C)C3=C(C=C(C=C3)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C21H28N4O2/c1-7-15(8-2)23-19-11-13(3)22-21-20(14(4)24-25(19)21)17-10-9-16(26-5)12-18(17)27-6/h9-12,15,23H,7-8H2,1-6H3

>  <InChI Key>
BDJUMIOYTRBNMQ-UHFFFAOYSA-N

