
 CHEMBL3702020

 45 47  0  0  0  0  0  0  0  0999 V2000
    7.5743    9.2634    1.4876 C   0  0  0  0  0
    7.1495    8.2396    0.4391 C   0  0  0  0  0
    6.5915    8.9325   -0.7975 C   0  0  0  0  0
    8.3265    7.5215    0.0587 O   0  0  0  0  0
    8.2916    6.1684    0.0482 C   0  0  0  0  0
    7.2035    5.3290    0.0075 C   0  0  0  0  0
    7.2867    3.9747    0.0164 N   0  0  0  0  0
    8.5166    3.4343    0.0307 C   0  0  0  0  0
    9.6350    4.1738    0.0422 N   0  0  0  0  0
    9.4983    5.5137    0.0489 C   0  0  0  0  0
    8.5759    2.0446    0.0723 N   0  0  0  0  0
    9.6274    1.1471   -0.1513 C   0  0  0  0  0
   10.8539    1.5291   -0.7027 C   0  0  0  0  0
   11.9025    0.6178   -0.8639 C   0  0  0  0  0
   11.7675   -0.7131   -0.4609 C   0  0  0  0  0
   10.5487   -1.0982    0.1189 C   0  0  0  0  0
    9.4983   -0.1820    0.2713 C   0  0  0  0  0
   12.8777   -1.7415   -0.6165 C   0  0  0  0  0
   14.1260   -1.3475   -1.4591 C   0  0  0  0  0
   15.0540   -0.4240   -0.7755 N   0  0  0  0  0
   15.3824   -0.9725    0.5487 C   0  0  0  0  0
   14.1284   -1.3183    1.3645 C   0  0  0  0  0
   13.2843   -2.2496    0.6720 O   0  0  0  0  0
    7.9685    8.7530    2.3736 H   0  0  0  0  0
    6.7339    9.8928    1.7946 H   0  0  0  0  0
    8.3791    9.9048    1.1116 H   0  0  0  0  0
    6.3831    7.6026    0.8924 H   0  0  0  0  0
    7.3413    9.5922   -1.2492 H   0  0  0  0  0
    5.7054    9.5262   -0.5544 H   0  0  0  0  0
    6.3204    8.1963   -1.5615 H   0  0  0  0  0
    6.1864    5.6977   -0.0502 H   0  0  0  0  0
   10.4343    6.0703    0.0639 H   0  0  0  0  0
    7.6476    1.6569    0.1400 H   0  0  0  0  0
   11.0189    2.5492   -1.0365 H   0  0  0  0  0
   12.8288    0.9869   -1.2967 H   0  0  0  0  0
   10.4176   -2.1198    0.4718 H   0  0  0  0  0
    8.5793   -0.5183    0.7448 H   0  0  0  0  0
   12.4216   -2.5927   -1.1396 H   0  0  0  0  0
   13.8210   -0.9098   -2.4162 H   0  0  0  0  0
   14.6853   -2.2629   -1.6926 H   0  0  0  0  0
   15.9059   -0.3282   -1.3258 H   0  0  0  0  0
   15.9910   -1.8751    0.4155 H   0  0  0  0  0
   15.9871   -0.2436    1.0980 H   0  0  0  0  0
   14.4275   -1.7917    2.3054 H   0  0  0  0  0
   13.5585   -0.4184    1.6217 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  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702020

>  <PubChem CID>
68325519

>  <Formula>
C17H22N4O2

>  <Molecular Weight>
314.389000

>  <IUPAC Name>
N-[4-[(2S)-morpholin-2-yl]phenyl]-5-propan-2-yloxypyrimidin-2-amine

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=CN=C(N=C1)NC2=CC=C(C=C2)C3CNCCO3

>  <Isomeric SMILES>
CC(C)OC1=CN=C(N=C1)NC2=CC=C(C=C2)[C@H]3CNCCO3

>  <InChI Std. ID>
InChI=1S/C17H22N4O2/c1-12(2)23-15-9-19-17(20-10-15)21-14-5-3-13(4-6-14)16-11-18-7-8-22-16/h3-6,9-10,12,16,18H,7-8,11H2,1-2H3,(H,19,20,21)/t16-/m1/s1

>  <InChI Key>
DNPJSZFCXWYUTA-MRXNPFEDSA-N

