
 CHEMBL325664

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.6127    2.1764    2.2492 C   0  0  0  0  0
    2.9781    2.0752    2.9259 C   0  0  0  0  0
    2.9167    1.5056    4.3623 C   0  0  0  0  0
    2.2184    0.1758    4.5456 C   0  0  0  0  0
    2.9273   -1.0291    4.4460 C   0  0  0  0  0
    2.2763   -2.2508    4.6342 C   0  0  0  0  0
    0.9142   -2.2813    4.9273 C   0  0  0  0  0
    0.1997   -1.0906    5.0310 C   0  0  0  0  0
    0.8474    0.1311    4.8417 C   0  0  0  0  0
    3.8662    1.2871    2.0783 N   0  0  0  0  0
    5.0610    1.8392    1.6373 C   0  0  0  0  0
    5.1848    3.1830    1.4773 N   0  0  0  0  0
    6.3347    3.6780    0.9805 C   0  0  0  0  0
    7.4390    3.0059    0.6081 N   0  0  0  0  0
    7.2930    1.6851    0.7925 C   0  0  0  0  0
    6.1707    1.0372    1.2923 C   0  0  0  0  0
    6.3728   -0.3255    1.3469 N   0  0  0  0  0
    7.5832   -0.5019    0.8611 C   0  0  0  0  0
    8.1893    0.6856    0.5145 N   0  0  0  0  0
    9.4673    0.7717   -0.1787 C   0  0  0  0  0
   10.1688    2.1315   -0.3103 C   0  0  0  0  0
   10.8302    2.5736    0.9897 C   0  0  0  0  0
   11.7290    1.4640    1.5168 C   0  0  0  0  0
   10.9501    0.1626    1.6216 C   0  0  0  0  0
   10.3784   -0.2067    0.3646 O   0  0  0  0  0
    1.7008    2.7003    1.2901 H   0  0  0  0  0
    0.9079    2.7378    2.8716 H   0  0  0  0  0
    1.1838    1.1909    2.0374 H   0  0  0  0  0
    3.3498    3.1021    3.0310 H   0  0  0  0  0
    2.4186    2.2424    5.0075 H   0  0  0  0  0
    3.9366    1.4207    4.7613 H   0  0  0  0  0
    3.9930   -1.0268    4.2303 H   0  0  0  0  0
    2.8352   -3.1799    4.5559 H   0  0  0  0  0
    0.4109   -3.2331    5.0778 H   0  0  0  0  0
   -0.8627   -1.1121    5.2619 H   0  0  0  0  0
    0.2734    1.0509    4.9309 H   0  0  0  0  0
    3.9174    0.2867    2.2456 H   0  0  0  0  0
    6.3713    4.7564    0.8637 H   0  0  0  0  0
    8.0736   -1.4573    0.7254 H   0  0  0  0  0
    9.2348    0.4293   -1.1957 H   0  0  0  0  0
    9.5036    2.9091   -0.6954 H   0  0  0  0  0
   10.9663    2.0232   -1.0585 H   0  0  0  0  0
   11.4190    3.4820    0.8201 H   0  0  0  0  0
   10.0692    2.8188    1.7395 H   0  0  0  0  0
   12.5674    1.3293    0.8226 H   0  0  0  0  0
   12.1464    1.7401    2.4900 H   0  0  0  0  0
   11.6245   -0.6457    1.9234 H   0  0  0  0  0
   10.1647    0.2310    2.3826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325664

>  <PubChem CID>
44344722

>  <Formula>
C19H23N5O

>  <Molecular Weight>
337.427000

>  <IUPAC Name>
9-(oxan-2-yl)-N-[(2R)-1-phenylpropan-2-yl]purin-6-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4CCCCO4

>  <Isomeric SMILES>
C[C@H](CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4CCCCO4

>  <InChI Std. ID>
InChI=1S/C19H23N5O/c1-14(11-15-7-3-2-4-8-15)23-18-17-19(21-12-20-18)24(13-22-17)16-9-5-6-10-25-16/h2-4,7-8,12-14,16H,5-6,9-11H2,1H3,(H,20,21,23)/t14-,16?/m1/s1

>  <InChI Key>
AELLXJKOLLIMNZ-IURRXHLWSA-N

