
 CHEMBL2086677

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.1827    1.1339    0.8952 C   0  0  0  0  0
    4.5842    0.8849    0.4243 C   0  0  0  0  0
    5.4541    1.9174    0.0330 C   0  0  0  0  0
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    6.3415   -0.7518    0.0491 N   0  0  0  0  0
    5.0890   -0.4146    0.4275 C   0  0  0  0  0
    5.0512    3.3703    0.0744 C   0  0  0  0  0
    4.3338    3.7177   -1.1126 O   0  0  0  0  0
    3.9330    5.0149   -1.1876 C   0  0  0  0  0
    3.3305    5.4639   -2.3391 C   0  0  0  0  0
    2.8981    6.7342   -2.5361 N   0  0  0  0  0
    3.0793    7.6134   -1.5372 C   0  0  0  0  0
    3.6485    7.2581   -0.3731 N   0  0  0  0  0
    4.0540    5.9833   -0.2213 C   0  0  0  0  0
    2.7228    8.9508   -1.7104 N   0  0  0  0  0
    2.6471    9.6991   -0.4463 C   0  0  0  0  0
    2.4737   11.1967   -0.7137 C   0  0  0  0  0
    1.3593   11.4655   -1.6214 N   0  0  0  0  0
    1.3531   10.6774   -2.8559 C   0  0  0  0  0
    1.5863    9.1698   -2.6196 C   0  0  0  0  0
    0.6281   12.6364   -1.5565 C   0  0  0  0  0
   -0.2467   12.9390   -2.3562 O   0  0  0  0  0
    1.0081   13.4026   -0.5033 O   0  0  0  0  0
    0.3768   14.6703   -0.1983 C   0  0  0  0  0
    1.2345   15.2587    0.9331 C   0  0  0  0  0
    0.4075   15.6395   -1.3844 C   0  0  0  0  0
   -1.0442   14.4397    0.3203 C   0  0  0  0  0
    3.1894    1.4540    1.9419 H   0  0  0  0  0
    2.5723    0.2280    0.8145 H   0  0  0  0  0
    2.6911    1.8998    0.2875 H   0  0  0  0  0
    7.4487    2.3391   -0.7233 H   0  0  0  0  0
    8.1374   -0.0431   -0.6691 H   0  0  0  0  0
    4.4791   -1.2543    0.7520 H   0  0  0  0  0
    5.9535    3.9906    0.1620 H   0  0  0  0  0
    4.4356    3.5422    0.9662 H   0  0  0  0  0
    3.1764    4.7948   -3.1833 H   0  0  0  0  0
    4.4949    5.7951    0.7505 H   0  0  0  0  0
    3.5599    9.5868    0.1512 H   0  0  0  0  0
    1.7982    9.3354    0.1490 H   0  0  0  0  0
    2.3338   11.7073    0.2443 H   0  0  0  0  0
    3.3755   11.6092   -1.1817 H   0  0  0  0  0
    0.4161   10.8279   -3.4025 H   0  0  0  0  0
    2.1608   11.0785   -3.4817 H   0  0  0  0  0
    0.6777    8.7320   -2.1860 H   0  0  0  0  0
    1.7574    8.7018   -3.5968 H   0  0  0  0  0
    1.2695   14.5786    1.7926 H   0  0  0  0  0
    0.8542   16.2274    1.2731 H   0  0  0  0  0
    2.2724   15.3901    0.6039 H   0  0  0  0  0
   -0.2982   15.3494   -2.1683 H   0  0  0  0  0
    1.4024   15.6646   -1.8425 H   0  0  0  0  0
    0.1398   16.6554   -1.0740 H   0  0  0  0  0
   -1.6873   14.0010   -0.4489 H   0  0  0  0  0
   -1.5045   15.3754    0.6542 H   0  0  0  0  0
   -1.0408   13.7360    1.1610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2086677

>  <PubChem CID>
51030811

>  <Formula>
C20H27N5O3

>  <Molecular Weight>
385.468000

>  <IUPAC Name>
tert-butyl 4-[5-[(3-methylpyridin-4-yl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CN=C1)COC2=CN=C(N=C2)N3CCN(CC3)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=C(C=CN=C1)COC2=CN=C(N=C2)N3CCN(CC3)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C20H27N5O3/c1-15-11-21-6-5-16(15)14-27-17-12-22-18(23-13-17)24-7-9-25(10-8-24)19(26)28-20(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3

>  <InChI Key>
JXIQMANEVJFITM-UHFFFAOYSA-N

