
 CHEMBL1921998

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.1997   11.4207    4.7787 C   0  0  0  0  0
    4.3002   11.5041    3.8841 O   0  0  0  0  0
    4.7032   10.3431    3.2876 C   0  0  0  0  0
    4.0910    9.0974    3.4011 C   0  0  0  0  0
    4.6126    7.9915    2.7123 C   0  0  0  0  0
    5.7559    8.1018    1.9080 C   0  0  0  0  0
    6.3632    9.3571    1.8179 C   0  0  0  0  0
    5.8407   10.4646    2.4929 C   0  0  0  0  0
    6.1826    6.9774    1.1824 N   0  0  0  0  0
    7.0214    6.8214    0.0722 C   0  0  0  0  0
    7.2104    7.8229   -0.8544 C   0  0  0  0  0
    8.0392    7.5559   -1.9170 C   0  0  0  0  0
    8.6220    6.3605   -2.0611 N   0  0  0  0  0
    8.3902    5.4293   -1.1340 C   0  0  0  0  0
    7.5983    5.6158   -0.0717 N   0  0  0  0  0
    9.0047    4.1908   -1.2291 N   0  0  0  0  0
    9.2376    3.6684   -2.5737 C   0  0  0  0  0
   10.4611    2.7395   -2.5513 C   0  0  0  0  0
   10.1984    1.4104   -1.8477 C   0  0  0  0  0
    8.9754    0.7029   -2.4202 C   0  0  0  0  0
    7.7419    1.5996   -2.3977 C   0  0  0  0  0
    7.9952    2.9339   -3.1007 C   0  0  0  0  0
    8.2689    8.5901   -2.8556 N   0  0  0  0  0
    8.7388    8.4265   -4.1757 C   0  0  0  0  0
    9.5504    9.4072   -4.7607 C   0  0  0  0  0
    9.9970    9.2808   -6.0806 C   0  0  0  0  0
    9.5792    8.1947   -6.8490 C   0  0  0  0  0
    8.7450    7.2281   -6.2909 C   0  0  0  0  0
    8.3320    7.3439   -4.9640 C   0  0  0  0  0
   10.8125   10.2899   -6.5177 O   0  0  0  0  0
   11.6516    9.9679   -7.6220 C   0  0  0  0  0
    3.0235   12.4222    5.1837 H   0  0  0  0  0
    3.4251   10.7556    5.6188 H   0  0  0  0  0
    2.2890   11.1074    4.2579 H   0  0  0  0  0
    3.2010    8.9507    4.0033 H   0  0  0  0  0
    4.0988    7.0358    2.7964 H   0  0  0  0  0
    7.2757    9.4999    1.2486 H   0  0  0  0  0
    6.3317   11.4301    2.3993 H   0  0  0  0  0
    6.1202    6.1006    1.6885 H   0  0  0  0  0
    6.6908    8.7678   -0.7940 H   0  0  0  0  0
    8.5485    3.5707   -0.5714 H   0  0  0  0  0
    9.4832    4.4811   -3.2686 H   0  0  0  0  0
   11.3114    3.2426   -2.0748 H   0  0  0  0  0
   10.7605    2.5311   -3.5869 H   0  0  0  0  0
   11.0772    0.7634   -1.9521 H   0  0  0  0  0
   10.0571    1.5802   -0.7737 H   0  0  0  0  0
    9.1825    0.3944   -3.4524 H   0  0  0  0  0
    8.7781   -0.2112   -1.8487 H   0  0  0  0  0
    6.9069    1.0832   -2.8852 H   0  0  0  0  0
    7.4370    1.7764   -1.3595 H   0  0  0  0  0
    8.1336    2.7395   -4.1721 H   0  0  0  0  0
    7.1038    3.5662   -3.0110 H   0  0  0  0  0
    8.6909    9.3848   -2.3875 H   0  0  0  0  0
    9.8669   10.2733   -4.1857 H   0  0  0  0  0
    9.8715    8.0824   -7.8872 H   0  0  0  0  0
    8.4072    6.3859   -6.8881 H   0  0  0  0  0
    7.6716    6.5864   -4.5491 H   0  0  0  0  0
   12.3662   10.7867   -7.7490 H   0  0  0  0  0
   11.0714    9.8873   -8.5464 H   0  0  0  0  0
   12.2232    9.0523   -7.4342 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 40  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
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1921998

>  <PubChem CID>
57394237

>  <Formula>
C24H29N5O2

>  <Molecular Weight>
419.529000

>  <IUPAC Name>
2-N-cyclohexyl-4-N-(3-methoxyphenyl)-6-N-(4-methoxyphenyl)pyrimidine-2,4,6-triamine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=CC(=NC(=N2)NC3CCCCC3)NC4=CC(=CC=C4)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=CC(=NC(=N2)NC3CCCCC3)NC4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C24H29N5O2/c1-30-20-13-11-18(12-14-20)25-22-16-23(26-19-9-6-10-21(15-19)31-2)29-24(28-22)27-17-7-4-3-5-8-17/h6,9-17H,3-5,7-8H2,1-2H3,(H3,25,26,27,28,29)

>  <InChI Key>
IQQWETRSALALPB-UHFFFAOYSA-N

