
 CHEMBL1921803

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.0328    8.5440    1.8463 C   0  0  0  0  0
    2.2577    8.9748    1.2737 O   0  0  0  0  0
    3.0863    8.0085    0.7793 C   0  0  0  0  0
    2.8542    6.6363    0.7691 C   0  0  0  0  0
    3.8078    5.7598    0.2212 C   0  0  0  0  0
    5.0135    6.2302   -0.3214 C   0  0  0  0  0
    5.2156    7.6123   -0.3048 C   0  0  0  0  0
    4.2723    8.4898    0.2375 C   0  0  0  0  0
    5.9272    5.3147   -0.8639 N   0  0  0  0  0
    7.1815    5.4707   -1.4581 C   0  0  0  0  0
    7.6810    6.6909   -1.6820 N   0  0  0  0  0
    8.8845    6.8102   -2.2485 C   0  0  0  0  0
    9.5892    5.6921   -2.6287 C   0  0  0  0  0
    9.0624    4.4622   -2.3054 C   0  0  0  0  0
    7.8445    4.3384   -1.7509 N   0  0  0  0  0
    9.7809    3.2766   -2.5397 N   0  0  0  0  0
   11.1666    3.0241   -2.4897 C   0  0  0  0  0
   12.0932    3.9208   -1.9424 C   0  0  0  0  0
   13.4725    3.6924   -2.0167 C   0  0  0  0  0
   13.9517    2.5472   -2.6422 C   0  0  0  0  0
   13.0437    1.6108   -3.1359 C   0  0  0  0  0
   11.6652    1.8535   -3.0735 C   0  0  0  0  0
   15.2723    2.2267   -2.7768 O   0  0  0  0  0
   16.1340    3.3284   -3.0219 C   0  0  0  0  0
   17.3790    2.8287   -3.2377 F   0  0  0  0  0
   15.7615    3.9470   -4.1701 F   0  0  0  0  0
    9.4778    8.0883   -2.4166 N   0  0  0  0  0
   10.5712    8.2614   -1.4400 C   0  0  0  0  0
   11.2734    9.5993   -1.6689 C   0  0  0  0  0
   10.2836   10.7600   -1.6471 C   0  0  0  0  0
    9.1485   10.5101   -2.6370 C   0  0  0  0  0
    8.4752    9.1675   -2.3573 C   0  0  0  0  0
    0.4932    9.4350    2.1864 H   0  0  0  0  0
    1.2077    7.9070    2.7188 H   0  0  0  0  0
    0.4058    8.0382    1.1046 H   0  0  0  0  0
    1.9425    6.2091    1.1761 H   0  0  0  0  0
    3.5919    4.6943    0.2257 H   0  0  0  0  0
    6.1181    8.0530   -0.7114 H   0  0  0  0  0
    4.4722    9.5583    0.2322 H   0  0  0  0  0
    5.7199    4.3338   -0.7587 H   0  0  0  0  0
   10.5303    5.7943   -3.1514 H   0  0  0  0  0
    9.2083    2.4745   -2.3018 H   0  0  0  0  0
   11.7599    4.8138   -1.4206 H   0  0  0  0  0
   14.1299    4.4250   -1.5629 H   0  0  0  0  0
   13.4074    0.6990   -3.6027 H   0  0  0  0  0
   10.9844    1.1271   -3.5119 H   0  0  0  0  0
   16.1888    4.0429   -2.1953 H   0  0  0  0  0
   11.3222    7.4684   -1.5396 H   0  0  0  0  0
   10.1795    8.2204   -0.4140 H   0  0  0  0  0
   12.0398    9.7505   -0.8996 H   0  0  0  0  0
   11.7874    9.5807   -2.6385 H   0  0  0  0  0
    9.8721   10.8727   -0.6369 H   0  0  0  0  0
   10.7971   11.6950   -1.8940 H   0  0  0  0  0
    8.4109   11.3164   -2.5667 H   0  0  0  0  0
    9.5467   10.5190   -3.6594 H   0  0  0  0  0
    8.0013    9.2139   -1.3687 H   0  0  0  0  0
    7.6935    9.0048   -3.1100 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  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 27  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1921803

>  <PubChem CID>
57401971

>  <Formula>
C23H25F2N5O2

>  <Molecular Weight>
441.483000

>  <IUPAC Name>
4-N-[4-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(F)F)N4CCCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(F)F)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C23H25F2N5O2/c1-31-18-9-5-17(6-10-18)27-23-28-20(15-21(29-23)30-13-3-2-4-14-30)26-16-7-11-19(12-8-16)32-22(24)25/h5-12,15,22H,2-4,13-14H2,1H3,(H2,26,27,28,29)

>  <InChI Key>
KPPPMWZAISNXAI-UHFFFAOYSA-N

