
 CHEMBL142962

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.7490    0.4389    0.3283 C   0  0  0  0  0
    2.2304    0.3499    0.1943 C   0  0  0  0  0
    2.9954   -0.8112    0.1172 C   0  0  0  0  0
    4.3331   -0.4366    0.0407 N   0  0  0  0  0
    4.4145    0.9381    0.0460 C   0  0  0  0  0
    3.1338    1.4603    0.1264 C   0  0  0  0  0
    3.0281    2.8625    0.1317 C   0  0  0  0  0
    4.1459    3.6093    0.0786 N   0  0  0  0  0
    5.3347    2.9756    0.0188 C   0  0  0  0  0
    5.5496    1.6524   -0.0123 N   0  0  0  0  0
    6.5092    3.8383   -0.0192 C   0  0  0  0  0
    6.6892    5.2092    0.0300 C   0  0  0  0  0
    8.0829    5.4444   -0.0491 C   0  0  0  0  0
    8.6730    4.2067   -0.1423 C   0  0  0  0  0
    7.7330    3.2280   -0.1247 O   0  0  0  0  0
    1.8230    3.5566    0.1617 N   0  0  0  0  0
    5.4734   -1.3649   -0.0478 C   0  0  0  0  0
    6.6137   -0.9303   -0.9783 C   0  0  0  0  0
    5.9875   -1.7670    1.3288 C   0  0  0  0  0
    6.4804   -0.8202    2.2410 C   0  0  0  0  0
    6.9630   -1.2142    3.4906 C   0  0  0  0  0
    6.9715   -2.5603    3.8440 C   0  0  0  0  0
    6.4985   -3.5154    2.9474 C   0  0  0  0  0
    6.0111   -3.1227    1.6988 C   0  0  0  0  0
    2.5576   -2.2388    0.1297 C   0  0  0  0  0
    0.3125   -0.4957    0.6910 H   0  0  0  0  0
    0.2962    0.6746   -0.6399 H   0  0  0  0  0
    0.4685    1.2180    1.0442 H   0  0  0  0  0
    5.8972    5.9404    0.1157 H   0  0  0  0  0
    8.5943    6.3964   -0.0386 H   0  0  0  0  0
    9.6963    3.8672   -0.2232 H   0  0  0  0  0
    1.9770    4.5218   -0.1077 H   0  0  0  0  0
    1.0703    3.0863   -0.3213 H   0  0  0  0  0
    5.0588   -2.2604   -0.5281 H   0  0  0  0  0
    7.2236   -0.1256   -0.5561 H   0  0  0  0  0
    6.2261   -0.5970   -1.9470 H   0  0  0  0  0
    7.2936   -1.7711   -1.1611 H   0  0  0  0  0
    6.4988    0.2376    1.9881 H   0  0  0  0  0
    7.3354   -0.4654    4.1858 H   0  0  0  0  0
    7.3503   -2.8653    4.8158 H   0  0  0  0  0
    6.5113   -4.5676    3.2194 H   0  0  0  0  0
    5.6526   -3.8884    1.0142 H   0  0  0  0  0
    2.8392   -2.7359   -0.8040 H   0  0  0  0  0
    1.4727   -2.3312    0.2285 H   0  0  0  0  0
    3.0087   -2.7761    0.9688 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 13 14  2  0  0  0
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 16 33  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL142962

>  <PubChem CID>
10592691

>  <Formula>
C20H20N4O

>  <Molecular Weight>
332.407000

>  <IUPAC Name>
2-(furan-2-yl)-5,6-dimethyl-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N(C2=C1C(=NC(=N2)C3=CC=CO3)N)C(C)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(N(C2=C1C(=NC(=N2)C3=CC=CO3)N)[C@H](C)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C20H20N4O/c1-12-13(2)24(14(3)15-8-5-4-6-9-15)20-17(12)18(21)22-19(23-20)16-10-7-11-25-16/h4-11,14H,1-3H3,(H2,21,22,23)/t14-/m1/s1

>  <InChI Key>
ATJYGASFPFEOJQ-CQSZACIVSA-N

