
 CHEMBL506214

 54 56  0  0  0  0  0  0  0  0999 V2000
    5.6116   -1.3108    2.6039 C   0  0  0  0  0
    4.9489   -0.1486    1.8770 C   0  0  0  0  0
    5.5235    0.0897    0.4705 C   0  0  0  0  0
    5.2132   -1.0550   -0.4927 C   0  0  0  0  0
    4.9404    1.3090   -0.0800 N   0  0  0  0  0
    5.5149    2.5662   -0.0551 C   0  0  0  0  0
    4.7265    3.6009    0.0850 N   0  0  0  0  0
    5.2932    4.8609    0.1104 C   0  0  0  0  0
    6.5567    5.1353   -0.0189 N   0  0  0  0  0
    7.4007    4.0753   -0.1610 C   0  0  0  0  0
    8.7731    3.9284   -0.2579 C   0  0  0  0  0
    8.9859    2.5247   -0.3709 C   0  0  0  0  0
    7.8329    1.8448   -0.3972 N   0  0  0  0  0
    6.8980    2.7993   -0.1972 N   0  0  0  0  0
   10.2667    1.7813   -0.4576 C   0  0  0  0  0
    9.7286    5.0259   -0.2028 C   0  0  0  0  0
    9.8479    5.7963    0.9713 C   0  0  0  0  0
   10.8041    6.8130    1.0605 C   0  0  0  0  0
   11.6274    7.1076   -0.0231 C   0  0  0  0  0
   11.5145    6.3566   -1.1926 C   0  0  0  0  0
   10.5633    5.3214   -1.3046 C   0  0  0  0  0
   10.5277    4.5406   -2.5927 C   0  0  0  0  0
   12.5217    8.1204    0.1917 O   0  0  0  0  0
   13.0957    8.7113   -0.9679 C   0  0  0  0  0
    9.0762    5.4751    2.0641 O   0  0  0  0  0
    8.3644    6.6011    2.5770 C   0  0  0  0  0
    4.3166    5.9918    0.2894 C   0  0  0  0  0
    5.2316   -1.3800    3.6281 H   0  0  0  0  0
    6.6967   -1.1745    2.6552 H   0  0  0  0  0
    5.4059   -2.2643    2.1089 H   0  0  0  0  0
    5.0865    0.7573    2.4813 H   0  0  0  0  0
    3.8674   -0.3240    1.8230 H   0  0  0  0  0
    6.6074    0.1545    0.5639 H   0  0  0  0  0
    4.1352   -1.2360   -0.5649 H   0  0  0  0  0
    5.6977   -1.9841   -0.1774 H   0  0  0  0  0
    5.5776   -0.8197   -1.4994 H   0  0  0  0  0
    3.9329    1.3629    0.0340 H   0  0  0  0  0
   10.4787    1.5102   -1.4967 H   0  0  0  0  0
   10.2196    0.8592    0.1314 H   0  0  0  0  0
   11.1025    2.3752   -0.0759 H   0  0  0  0  0
   10.9270    7.3740    1.9818 H   0  0  0  0  0
   12.1730    6.5452   -2.0354 H   0  0  0  0  0
   11.1811    3.6660   -2.5180 H   0  0  0  0  0
   10.8785    5.1535   -3.4304 H   0  0  0  0  0
    9.5136    4.2199   -2.8482 H   0  0  0  0  0
   13.6734    9.5831   -0.6461 H   0  0  0  0  0
   12.3209    9.0600   -1.6593 H   0  0  0  0  0
   13.7858    8.0209   -1.4628 H   0  0  0  0  0
    8.0126    7.2720    1.7842 H   0  0  0  0  0
    8.9877    7.1476    3.2918 H   0  0  0  0  0
    7.4868    6.2280    3.1135 H   0  0  0  0  0
    3.3566    5.6230    0.6603 H   0  0  0  0  0
    4.1640    6.4891   -0.6722 H   0  0  0  0  0
    4.7200    6.7154    1.0038 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  5  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
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 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL506214

>  <PubChem CID>
9820671

>  <Formula>
C20H27N5O2

>  <Molecular Weight>
369.469000

>  <IUPAC Name>
N-[(2R)-butan-2-yl]-8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)NC1=NC(=NC2=C(C(=NN21)C)C3=C(C=C(C=C3C)OC)OC)C

>  <Isomeric SMILES>
CC[C@@H](C)NC1=NC(=NC2=C(C(=NN21)C)C3=C(C=C(C=C3C)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C20H27N5O2/c1-8-12(3)21-20-23-14(5)22-19-18(13(4)24-25(19)20)17-11(2)9-15(26-6)10-16(17)27-7/h9-10,12H,8H2,1-7H3,(H,21,22,23)/t12-/m1/s1

>  <InChI Key>
OGTPHDYRZSEDNM-GFCCVEGCSA-N

