
 CHEMBL2086685

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.5250    0.0223    0.4658 C   0  0  0  0  0
    2.9329    0.3195   -0.0662 C   0  0  0  0  0
    3.5706   -0.9398   -0.7171 C   0  0  0  0  0
    3.0223   -1.2149   -2.0492 N   0  0  0  0  0
    3.0824   -0.0742   -2.9689 C   0  0  0  0  0
    2.3132    1.1153   -2.3560 C   0  0  0  0  0
    2.8683    1.4577   -1.0241 N   0  0  0  0  0
    4.0414    2.2117   -1.1471 C   0  0  0  0  0
    4.0419    3.2210   -2.0365 N   0  0  0  0  0
    5.1831    3.9175   -2.2108 C   0  0  0  0  0
    6.3469    3.6570   -1.5337 C   0  0  0  0  0
    6.2588    2.6105   -0.6472 C   0  0  0  0  0
    5.1306    1.8948   -0.4289 N   0  0  0  0  0
    7.5446    4.2670   -1.7260 O   0  0  0  0  0
    7.4744    5.6824   -1.9037 C   0  0  0  0  0
    8.8668    6.2584   -2.0552 C   0  0  0  0  0
    9.9524    5.8792   -1.2475 C   0  0  0  0  0
   11.1804    6.4962   -1.4644 C   0  0  0  0  0
   11.3975    7.4556   -2.3951 N   0  0  0  0  0
   10.3412    7.8204   -3.1468 C   0  0  0  0  0
    9.0784    7.2638   -3.0143 C   0  0  0  0  0
    9.8572    4.9018   -0.2061 C   0  0  0  0  0
    9.7878    4.1147    0.6449 N   0  0  0  0  0
    2.1064   -2.2358   -2.2154 C   0  0  0  0  0
    1.7463   -2.9907   -1.3216 O   0  0  0  0  0
    1.6524   -2.3009   -3.4942 O   0  0  0  0  0
    0.6592   -3.2952   -3.8033 C   0  0  0  0  0
    0.0929   -2.9166   -5.1685 C   0  0  0  0  0
    1.2794   -4.6876   -3.8605 C   0  0  0  0  0
    1.0907    0.9174    0.9245 H   0  0  0  0  0
    1.5608   -0.7630    1.2286 H   0  0  0  0  0
    0.8398   -0.3095   -0.3198 H   0  0  0  0  0
    3.5217    0.5909    0.8201 H   0  0  0  0  0
    3.4560   -1.8110   -0.0629 H   0  0  0  0  0
    4.6468   -0.7822   -0.8544 H   0  0  0  0  0
    4.1401    0.1731   -3.1167 H   0  0  0  0  0
    2.6634   -0.3178   -3.9488 H   0  0  0  0  0
    2.3072    1.9638   -3.0500 H   0  0  0  0  0
    1.2591    0.8383   -2.2331 H   0  0  0  0  0
    5.1088    4.6875   -2.9696 H   0  0  0  0  0
    7.1209    2.3010   -0.0617 H   0  0  0  0  0
    6.9867    6.1549   -1.0418 H   0  0  0  0  0
    6.9060    5.9109   -2.8123 H   0  0  0  0  0
   12.0578    6.2359   -0.8749 H   0  0  0  0  0
   10.5387    8.5984   -3.8799 H   0  0  0  0  0
    8.2754    7.6150   -3.6558 H   0  0  0  0  0
   -0.1468   -3.2566   -3.0611 H   0  0  0  0  0
    0.8818   -2.9072   -5.9297 H   0  0  0  0  0
   -0.3259   -1.9047   -5.1421 H   0  0  0  0  0
   -0.6903   -3.6118   -5.4850 H   0  0  0  0  0
    2.1570   -4.7000   -4.5159 H   0  0  0  0  0
    0.5572   -5.4266   -4.2216 H   0  0  0  0  0
    1.6212   -5.0092   -2.8721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 22 23  3  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086685

>  <PubChem CID>
51030336

>  <Formula>
C20H24N6O3

>  <Molecular Weight>
396.451000

>  <IUPAC Name>
propan-2-yl (3R)-4-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C20H24N6O3/c1-14(2)29-20(27)25-6-7-26(15(3)12-25)19-23-10-18(11-24-19)28-13-16-4-5-22-9-17(16)8-21/h4-5,9-11,14-15H,6-7,12-13H2,1-3H3/t15-/m1/s1

>  <InChI Key>
JMKRHCQIVVXVRS-OAHLLOKOSA-N

