
 CHEMBL1922021

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.2461    1.7389    3.8871 C   0  0  0  0  0
    3.6125    1.9724    3.5757 O   0  0  0  0  0
    3.8734    2.7966    2.5178 C   0  0  0  0  0
    2.9326    3.4530    1.7276 C   0  0  0  0  0
    3.3492    4.2687    0.6640 C   0  0  0  0  0
    4.7078    4.4451    0.3675 C   0  0  0  0  0
    5.6358    3.7746    1.1694 C   0  0  0  0  0
    5.2269    2.9672    2.2343 C   0  0  0  0  0
    5.0712    5.2037   -0.7512 N   0  0  0  0  0
    6.2259    5.2098   -1.5324 C   0  0  0  0  0
    6.2811    6.1522   -2.4844 N   0  0  0  0  0
    7.3443    6.1488   -3.3033 C   0  0  0  0  0
    8.3617    5.2270   -3.1639 C   0  0  0  0  0
    8.2476    4.3037   -2.1511 C   0  0  0  0  0
    7.1777    4.2849   -1.3528 N   0  0  0  0  0
    9.2703    3.3504   -2.0053 N   0  0  0  0  0
    9.0728    2.3781   -0.9266 C   0  0  0  0  0
   10.3133    1.4625   -0.8308 C   0  0  0  0  0
   10.2669    0.5770    0.4271 C   0  0  0  0  0
    9.3071   -0.6049    0.3066 C   0  0  0  0  0
    9.5901   -1.4309   -0.9430 C   0  0  0  0  0
    9.5512   -0.5669   -2.1979 C   0  0  0  0  0
   10.5233    0.6061   -2.0936 C   0  0  0  0  0
    7.4602    7.0881   -4.3590 N   0  0  0  0  0
    6.7566    8.2975   -4.5257 C   0  0  0  0  0
    6.5283    8.7897   -5.8160 C   0  0  0  0  0
    5.8934   10.0180   -6.0131 C   0  0  0  0  0
    5.4930   10.8036   -4.9326 C   0  0  0  0  0
    5.7443   10.3304   -3.6434 C   0  0  0  0  0
    6.3711    9.0943   -3.4423 C   0  0  0  0  0
    4.8752   12.0231   -4.9750 O   0  0  0  0  0
    4.5595   12.5424   -6.2608 C   0  0  0  0  0
    5.6957   10.4110   -7.2803 F   0  0  0  0  0
    2.2115    1.0627    4.7471 H   0  0  0  0  0
    1.7299    1.2475    3.0558 H   0  0  0  0  0
    1.7424    2.6677    4.1735 H   0  0  0  0  0
    1.8672    3.3473    1.9011 H   0  0  0  0  0
    2.5915    4.7509    0.0510 H   0  0  0  0  0
    6.7019    3.8816    0.9910 H   0  0  0  0  0
    5.9745    2.4639    2.8418 H   0  0  0  0  0
    4.4035    5.8686   -1.1106 H   0  0  0  0  0
    9.2186    5.2280   -3.8237 H   0  0  0  0  0
   10.1616    3.8326   -1.9255 H   0  0  0  0  0
    8.1679    1.7867   -1.1080 H   0  0  0  0  0
    8.9511    2.9050    0.0286 H   0  0  0  0  0
   11.1897    2.1182   -0.7314 H   0  0  0  0  0
   10.0024    1.1759    1.3066 H   0  0  0  0  0
   11.2758    0.1861    0.6135 H   0  0  0  0  0
    9.4013   -1.2424    1.1934 H   0  0  0  0  0
    8.2718   -0.2451    0.2841 H   0  0  0  0  0
   10.5773   -1.9020   -0.8545 H   0  0  0  0  0
    8.8575   -2.2415   -1.0269 H   0  0  0  0  0
    9.8092   -1.1778   -3.0704 H   0  0  0  0  0
    8.5320   -0.1982   -2.3610 H   0  0  0  0  0
   11.5464    0.2084   -2.0757 H   0  0  0  0  0
   10.4525    1.2193   -2.9990 H   0  0  0  0  0
    7.6004    6.5922   -5.2338 H   0  0  0  0  0
    6.8328    8.2258   -6.6919 H   0  0  0  0  0
    5.4584   10.9304   -2.7825 H   0  0  0  0  0
    6.5706    8.7700   -2.4236 H   0  0  0  0  0
    4.0584   13.5045   -6.1168 H   0  0  0  0  0
    3.8644   11.8847   -6.7929 H   0  0  0  0  0
    5.4660   12.7280   -6.8458 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  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 24  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922021

>  <PubChem CID>
57401226

>  <Formula>
C25H30FN5O2

>  <Molecular Weight>
451.546000

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

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NCC3CCCCC3)NC4=CC(=C(C=C4)OC)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NCC3CCCCC3)NC4=CC(=C(C=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C25H30FN5O2/c1-32-20-11-8-18(9-12-20)29-25-30-23(27-16-17-6-4-3-5-7-17)15-24(31-25)28-19-10-13-22(33-2)21(26)14-19/h8-15,17H,3-7,16H2,1-2H3,(H3,27,28,29,30,31)

>  <InChI Key>
BDISGJJDTGNEDY-UHFFFAOYSA-N

