
 CHEMBL3702008

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9435   -1.3709   -0.2936 C   0  0  0  0  0
    2.3515   -0.8366   -0.3380 C   0  0  0  0  0
    2.6111    0.5447   -0.4756 C   0  0  0  0  0
    3.9489    0.9581   -0.4788 C   0  0  0  0  0
    5.0008    0.0427   -0.3733 C   0  0  0  0  0
    4.7539   -1.3279   -0.2370 C   0  0  0  0  0
    3.4199   -1.7522   -0.2324 C   0  0  0  0  0
    5.9388   -2.2695   -0.0850 C   0  0  0  0  0
    5.6604   -3.7458    0.3156 C   0  0  0  0  0
    5.1416   -4.5878   -0.7815 N   0  0  0  0  0
    6.0254   -4.4428   -1.9489 C   0  0  0  0  0
    6.2356   -2.9733   -2.3388 C   0  0  0  0  0
    6.7851   -2.2146   -1.2531 O   0  0  0  0  0
    1.5482    1.4581   -0.5203 N   0  0  0  0  0
    1.4699    2.8349   -0.3368 C   0  0  0  0  0
    2.4890    3.5352    0.1794 N   0  0  0  0  0
    2.3093    4.8617    0.3475 C   0  0  0  0  0
    1.1608    5.5529    0.0181 C   0  0  0  0  0
    0.1750    4.7280   -0.4875 C   0  0  0  0  0
    0.2945    3.3933   -0.6688 N   0  0  0  0  0
    0.9895    7.0314    0.2202 C   0  0  0  0  0
    2.0320    7.9961   -0.2975 C   0  0  0  0  0
    0.6911    7.9238   -0.9625 C   0  0  0  0  0
    0.4470   -1.2072   -1.2552 H   0  0  0  0  0
    0.3739   -0.8801    0.5024 H   0  0  0  0  0
    0.9252   -2.4465   -0.0878 H   0  0  0  0  0
    4.2034    2.0089   -0.5851 H   0  0  0  0  0
    6.0246    0.4118   -0.3974 H   0  0  0  0  0
    3.1892   -2.8116   -0.1436 H   0  0  0  0  0
    6.5418   -1.8519    0.7331 H   0  0  0  0  0
    4.9692   -3.7906    1.1644 H   0  0  0  0  0
    6.6055   -4.1917    0.6528 H   0  0  0  0  0
    5.1339   -5.5622   -0.4829 H   0  0  0  0  0
    6.9950   -4.9008   -1.7175 H   0  0  0  0  0
    5.5942   -4.9888   -2.7942 H   0  0  0  0  0
    6.9490   -2.9156   -3.1674 H   0  0  0  0  0
    5.3021   -2.5130   -2.6816 H   0  0  0  0  0
    0.6617    1.1171   -0.8568 H   0  0  0  0  0
    3.1634    5.3783    0.7771 H   0  0  0  0  0
   -0.7906    5.1357   -0.7759 H   0  0  0  0  0
    0.5129    7.3138    1.1580 H   0  0  0  0  0
    2.8849    7.6145   -0.8484 H   0  0  0  0  0
    2.2557    8.8703    0.3039 H   0  0  0  0  0
    0.0063    8.7514   -0.8142 H   0  0  0  0  0
    0.6477    7.4902   -1.9559 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 29  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702008

>  <PubChem CID>
68325507

>  <Formula>
C18H22N4O

>  <Molecular Weight>
310.401000

>  <IUPAC Name>
5-cyclopropyl-N-[2-methyl-4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2CNCCO2)NC3=NC=C(C=N3)C4CC4

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)[C@@H]2CNCCO2)NC3=NC=C(C=N3)C4CC4

>  <InChI Std. ID>
InChI=1S/C18H22N4O/c1-12-8-14(17-11-19-6-7-23-17)4-5-16(12)22-18-20-9-15(10-21-18)13-2-3-13/h4-5,8-10,13,17,19H,2-3,6-7,11H2,1H3,(H,20,21,22)/t17-/m0/s1

>  <InChI Key>
JOUBDIHHQWSQRJ-KRWDZBQOSA-N

