
 CHEMBL469383

 45 47  0  0  0  0  0  0  0  0999 V2000
    6.6990   -5.2757    1.3041 C   0  0  0  0  0
    7.6631   -4.3023    1.6764 O   0  0  0  0  0
    8.9696   -4.6220    1.1753 C   0  0  0  0  0
    9.9558   -3.5736    1.7051 C   0  0  0  0  0
    9.6060   -2.2505    1.1641 N   0  0  0  0  0
   10.0978   -1.1710    1.9160 C   0  0  0  0  0
   10.8715   -1.3857    2.9910 N   0  0  0  0  0
   11.2263   -0.3099    3.7357 C   0  0  0  0  0
   10.8958    1.0065    3.4716 C   0  0  0  0  0
   10.1658    1.2323    2.3035 C   0  0  0  0  0
    9.7576    0.1207    1.5249 C   0  0  0  0  0
    9.8906    2.5848    2.0202 C   0  0  0  0  0
   10.2292    3.5636    2.8789 N   0  0  0  0  0
   10.8977    3.2151    3.9806 C   0  0  0  0  0
   11.2727    1.9783    4.3105 N   0  0  0  0  0
    9.2391    2.9346    0.8072 N   0  0  0  0  0
    9.0480    4.3844    0.5926 C   0  0  0  0  0
    9.1688    4.7329   -0.9022 C   0  0  0  0  0
    7.9478    4.3563   -1.7353 C   0  0  0  0  0
    6.6640    4.9001   -1.1225 C   0  0  0  0  0
    6.5025    4.4160    0.3128 C   0  0  0  0  0
    7.6956    4.8270    1.1750 C   0  0  0  0  0
    5.7442   -5.0027    1.7618 H   0  0  0  0  0
    6.9887   -6.2658    1.6684 H   0  0  0  0  0
    6.5759   -5.2914    0.2176 H   0  0  0  0  0
    8.9480   -4.6188    0.0798 H   0  0  0  0  0
    9.2654   -5.6154    1.5308 H   0  0  0  0  0
   10.9766   -3.8352    1.4049 H   0  0  0  0  0
    9.8877   -3.5894    2.8001 H   0  0  0  0  0
    8.5883   -2.1671    1.1301 H   0  0  0  0  0
   11.8138   -0.5480    4.6185 H   0  0  0  0  0
    9.1511    0.2667    0.6362 H   0  0  0  0  0
   11.1649    4.0129    4.6641 H   0  0  0  0  0
    9.7619    2.5042    0.0478 H   0  0  0  0  0
    9.8481    4.9561    1.0790 H   0  0  0  0  0
   10.0629    4.2666   -1.3336 H   0  0  0  0  0
    9.3161    5.8181   -0.9877 H   0  0  0  0  0
    8.0647    4.7542   -2.7503 H   0  0  0  0  0
    7.8817    3.2659   -1.8257 H   0  0  0  0  0
    6.6808    5.9973   -1.1417 H   0  0  0  0  0
    5.8036    4.5840   -1.7224 H   0  0  0  0  0
    5.5827    4.8330    0.7384 H   0  0  0  0  0
    6.3921    3.3249    0.3227 H   0  0  0  0  0
    7.6963    5.9208    1.2656 H   0  0  0  0  0
    7.5579    4.4307    2.1880 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
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 16 17  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
 21 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469383

>  <PubChem CID>
44592031

>  <Formula>
C16H23N5O

>  <Molecular Weight>
301.394000

>  <IUPAC Name>
4-N-cyclohexyl-6-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-4,6-diamine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCCNC1=NC=C2C(=C1)C(=NC=N2)NC3CCCCC3

>  <Isomeric SMILES>
COCCNC1=NC=C2C(=C1)C(=NC=N2)NC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C16H23N5O/c1-22-8-7-17-15-9-13-14(10-18-15)19-11-20-16(13)21-12-5-3-2-4-6-12/h9-12H,2-8H2,1H3,(H,17,18)(H,19,20,21)

>  <InChI Key>
CWBRSHBXLYLKEG-UHFFFAOYSA-N

