
 CHEMBL3702012

 44 46  0  0  0  0  0  0  0  0999 V2000
    7.7601    9.7786    1.6188 C   0  0  0  0  0
    7.5209    8.2810    1.6628 C   0  0  0  0  0
    8.4213    7.6641    0.7416 O   0  0  0  0  0
    8.3410    6.3137    0.6299 C   0  0  0  0  0
    7.4531    5.4573    1.2370 C   0  0  0  0  0
    7.4536    4.1159    1.0647 N   0  0  0  0  0
    8.4036    3.5985    0.2675 C   0  0  0  0  0
    9.3007    4.3518   -0.3851 N   0  0  0  0  0
    9.2461    5.6869   -0.1929 C   0  0  0  0  0
    8.4006    2.2080    0.1713 N   0  0  0  0  0
    9.4508    1.3001   -0.0337 C   0  0  0  0  0
   10.7362    1.6691   -0.4277 C   0  0  0  0  0
   11.7433    0.7150   -0.6162 C   0  0  0  0  0
   11.5019   -0.6538   -0.4182 C   0  0  0  0  0
   10.1977   -1.0282   -0.0787 C   0  0  0  0  0
    9.1889   -0.0709    0.0952 C   0  0  0  0  0
   12.6411   -1.6503   -0.6310 C   0  0  0  0  0
   13.8737   -1.3419    0.2470 C   0  0  0  0  0
   13.6658   -1.7975    1.6894 C   0  0  0  0  0
   13.2614   -3.2676    1.7547 C   0  0  0  0  0
   12.0840   -3.5511    0.9362 N   0  0  0  0  0
   12.2908   -3.1504   -0.4623 C   0  0  0  0  0
    7.0970   10.2992    2.3147 H   0  0  0  0  0
    7.5866   10.1655    0.6085 H   0  0  0  0  0
    8.7987   10.0126    1.8757 H   0  0  0  0  0
    6.4828    8.0773    1.3756 H   0  0  0  0  0
    7.7090    7.9132    2.6779 H   0  0  0  0  0
    6.6787    5.8058    1.9130 H   0  0  0  0  0
    9.9913    6.2581   -0.7379 H   0  0  0  0  0
    7.6529    1.8629    0.7573 H   0  0  0  0  0
   10.9961    2.7109   -0.5855 H   0  0  0  0  0
   12.7266    1.0648   -0.9209 H   0  0  0  0  0
    9.9319   -2.0717    0.0703 H   0  0  0  0  0
    8.1913   -0.4140    0.3521 H   0  0  0  0  0
   12.9413   -1.5205   -1.6811 H   0  0  0  0  0
   14.1430   -0.2807    0.2322 H   0  0  0  0  0
   14.7385   -1.8792   -0.1660 H   0  0  0  0  0
   14.5942   -1.6489    2.2550 H   0  0  0  0  0
   12.8991   -1.1764    2.1702 H   0  0  0  0  0
   14.0980   -3.9008    1.4338 H   0  0  0  0  0
   13.0433   -3.5329    2.7955 H   0  0  0  0  0
   11.8764   -4.5478    0.9763 H   0  0  0  0  0
   13.1031   -3.7569   -0.8841 H   0  0  0  0  0
   11.3969   -3.4022   -1.0443 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702012

>  <PubChem CID>
68325869

>  <Formula>
C17H22N4O

>  <Molecular Weight>
298.390000

>  <IUPAC Name>
5-ethoxy-N-[4-[(3S)-piperidin-3-yl]phenyl]pyrimidin-2-amine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=CN=C(N=C1)NC2=CC=C(C=C2)C3CCCNC3

>  <Isomeric SMILES>
CCOC1=CN=C(N=C1)NC2=CC=C(C=C2)[C@@H]3CCCNC3

>  <InChI Std. ID>
InChI=1S/C17H22N4O/c1-2-22-16-11-19-17(20-12-16)21-15-7-5-13(6-8-15)14-4-3-9-18-10-14/h5-8,11-12,14,18H,2-4,9-10H2,1H3,(H,19,20,21)/t14-/m1/s1

>  <InChI Key>
CSVGASRBSIUPPY-CQSZACIVSA-N

