
 CHEMBL1921991

 53 56  0  0  0  0  0  0  0  0999 V2000
    8.9385    1.3115    4.1559 C   0  0  0  0  0
    8.0505    2.3722    4.4819 O   0  0  0  0  0
    7.2619    2.8566    3.4749 C   0  0  0  0  0
    7.1945    2.4096    2.1533 C   0  0  0  0  0
    6.3447    3.0210    1.2274 C   0  0  0  0  0
    5.5545    4.1115    1.5972 C   0  0  0  0  0
    5.5991    4.5383    2.9300 C   0  0  0  0  0
    6.4455    3.9216    3.8564 C   0  0  0  0  0
    4.7748    4.7599    0.6242 N   0  0  0  0  0
    4.4042    6.1103    0.5335 C   0  0  0  0  0
    3.2654    6.3952   -0.1078 N   0  0  0  0  0
    2.8934    7.6831   -0.2053 C   0  0  0  0  0
    3.6503    8.6896    0.2706 N   0  0  0  0  0
    4.8096    8.4004    0.8835 C   0  0  0  0  0
    5.2076    7.1013    1.0463 C   0  0  0  0  0
    5.5302    9.4884    1.3846 N   0  0  0  0  0
    6.7602    9.6282    2.0464 C   0  0  0  0  0
    6.8897   10.6379    3.0119 C   0  0  0  0  0
    8.0453   10.7565    3.7905 C   0  0  0  0  0
    9.0949    9.8590    3.6219 C   0  0  0  0  0
    8.9957    8.8611    2.6581 C   0  0  0  0  0
    7.8423    8.7558    1.8741 C   0  0  0  0  0
    1.6658    7.9841   -0.8255 N   0  0  0  0  0
    1.1500    9.3092   -0.4671 C   0  0  0  0  0
   -0.1133    9.6321   -1.2657 C   0  0  0  0  0
   -1.1558    8.5299   -1.1281 C   0  0  0  0  0
   -0.5564    7.1947   -1.5496 C   0  0  0  0  0
    0.7092    6.8742   -0.7546 C   0  0  0  0  0
    7.9513    1.3913    1.7197 F   0  0  0  0  0
    9.4998    1.0606    5.0610 H   0  0  0  0  0
    9.6614    1.6199    3.3939 H   0  0  0  0  0
    8.3870    0.4168    3.8506 H   0  0  0  0  0
    6.3452    2.6601    0.2020 H   0  0  0  0  0
    4.9713    5.3584    3.2714 H   0  0  0  0  0
    6.4710    4.2824    4.8824 H   0  0  0  0  0
    4.0994    4.1719    0.1491 H   0  0  0  0  0
    6.1142    6.8430    1.5653 H   0  0  0  0  0
    5.0063   10.3446    1.2429 H   0  0  0  0  0
    6.0712   11.3319    3.1854 H   0  0  0  0  0
    8.1175   11.5416    4.5380 H   0  0  0  0  0
    9.9885    9.9386    4.2353 H   0  0  0  0  0
    9.8147    8.1616    2.5125 H   0  0  0  0  0
    7.8261    7.9924    1.1013 H   0  0  0  0  0
    1.8828   10.0941   -0.6917 H   0  0  0  0  0
    0.9232    9.3516    0.6065 H   0  0  0  0  0
   -0.5328   10.5852   -0.9243 H   0  0  0  0  0
    0.1449    9.7552   -2.3251 H   0  0  0  0  0
   -1.5024    8.4718   -0.0892 H   0  0  0  0  0
   -2.0285    8.7604   -1.7490 H   0  0  0  0  0
   -1.2930    6.3955   -1.4092 H   0  0  0  0  0
   -0.3173    7.2272   -2.6201 H   0  0  0  0  0
    0.4412    6.6709    0.2909 H   0  0  0  0  0
    1.1306    5.9554   -1.1813 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1921991

>  <PubChem CID>
57395992

>  <Formula>
C22H24FN5O

>  <Molecular Weight>
393.466000

>  <IUPAC Name>
4-N-(3-fluoro-4-methoxyphenyl)-6-N-phenyl-2-piperidin-1-ylpyrimidine-4,6-diamine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)NC2=NC(=NC(=C2)NC3=CC=CC=C3)N4CCCCC4)F

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)NC2=NC(=NC(=C2)NC3=CC=CC=C3)N4CCCCC4)F

>  <InChI Std. ID>
InChI=1S/C22H24FN5O/c1-29-19-11-10-17(14-18(19)23)25-21-15-20(24-16-8-4-2-5-9-16)26-22(27-21)28-12-6-3-7-13-28/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H2,24,25,26,27)

>  <InChI Key>
IMGOBFAIFJMPOM-UHFFFAOYSA-N

