
 CHEMBL3702021

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.7643    3.5332   -0.3292 C   0  0  0  0  0
    2.1286    2.6552    0.8643 C   0  0  0  0  0
    0.8704    2.0137    1.4452 C   0  0  0  0  0
    2.9768    1.5828    0.4408 O   0  0  0  0  0
    4.3157    1.7933    0.3783 C   0  0  0  0  0
    5.0245    2.9458    0.6182 C   0  0  0  0  0
    6.3721    3.0491    0.5125 N   0  0  0  0  0
    7.0475    1.9399    0.1693 C   0  0  0  0  0
    6.4449    0.7699   -0.0873 N   0  0  0  0  0
    5.1002    0.7249    0.0166 C   0  0  0  0  0
    8.4278    2.0817    0.0530 N   0  0  0  0  0
    9.4608    1.1420   -0.0277 C   0  0  0  0  0
   10.7228    1.5489   -0.4748 C   0  0  0  0  0
   11.7686    0.6292   -0.6316 C   0  0  0  0  0
   11.5806   -0.7383   -0.3726 C   0  0  0  0  0
   10.3211   -1.1408    0.0812 C   0  0  0  0  0
    9.2807   -0.2172    0.2382 C   0  0  0  0  0
   12.7424   -1.7122   -0.5385 C   0  0  0  0  0
   12.4137   -3.2315   -0.6292 C   0  0  0  0  0
   11.7841   -3.6245   -1.9044 N   0  0  0  0  0
   12.6451   -3.1740   -3.0085 C   0  0  0  0  0
   12.9796   -1.6793   -2.9123 C   0  0  0  0  0
   13.5877   -1.3439   -1.6549 O   0  0  0  0  0
    2.6561    3.9706   -0.7879 H   0  0  0  0  0
    1.0972    4.3471   -0.0304 H   0  0  0  0  0
    1.2703    2.9445   -1.1104 H   0  0  0  0  0
    2.5941    3.2450    1.6621 H   0  0  0  0  0
    0.3676    1.3865    0.7002 H   0  0  0  0  0
    0.1653    2.7710    1.8005 H   0  0  0  0  0
    1.1298    1.3573    2.2832 H   0  0  0  0  0
    4.5460    3.8747    0.9069 H   0  0  0  0  0
    4.6570   -0.2402   -0.2113 H   0  0  0  0  0
    8.6912    3.0449    0.1926 H   0  0  0  0  0
   10.9045    2.5907   -0.7258 H   0  0  0  0  0
   12.7352    0.9864   -0.9833 H   0  0  0  0  0
   10.1050   -2.1795    0.3118 H   0  0  0  0  0
    8.3233   -0.5900    0.5911 H   0  0  0  0  0
   13.3639   -1.5794    0.3569 H   0  0  0  0  0
   11.7789   -3.5521    0.2027 H   0  0  0  0  0
   13.3521   -3.7940   -0.5336 H   0  0  0  0  0
   11.6887   -4.6379   -1.9407 H   0  0  0  0  0
   13.5745   -3.7562   -2.9921 H   0  0  0  0  0
   12.1458   -3.3768   -3.9615 H   0  0  0  0  0
   13.6974   -1.4159   -3.6958 H   0  0  0  0  0
   12.0873   -1.0638   -3.0711 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>
CHEMBL3702021

>  <PubChem CID>
68325412

>  <Formula>
C17H22N4O2

>  <Molecular Weight>
314.389000

>  <IUPAC Name>
N-[4-[(2R)-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-/m0/s1

>  <InChI Key>
DNPJSZFCXWYUTA-INIZCTEOSA-N

