
 CHEMBL1921988

 53 56  0  0  0  0  0  0  0  0999 V2000
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   -1.2269   -3.9045    0.6924 N   0  0  0  0  0
   -1.5525   -4.7214    1.7002 C   0  0  0  0  0
   -1.8168   -4.2387    2.9601 C   0  0  0  0  0
   -1.7967   -2.8751    3.1350 C   0  0  0  0  0
   -1.4363   -2.0586    2.1381 N   0  0  0  0  0
   -2.1804   -2.3862    4.4114 N   0  0  0  0  0
   -2.2069   -1.0552    4.8759 C   0  0  0  0  0
   -3.1381   -0.7065    5.8670 C   0  0  0  0  0
   -3.1755    0.5812    6.4118 C   0  0  0  0  0
   -2.2508    1.5373    5.9990 C   0  0  0  0  0
   -1.3190    1.2037    5.0158 C   0  0  0  0  0
   -1.2874   -0.0855    4.4714 C   0  0  0  0  0
   -2.1809    2.8200    6.4652 O   0  0  0  0  0
   -2.6631    3.0103    7.7856 C   0  0  0  0  0
   -2.2242    4.2233    8.2077 F   0  0  0  0  0
   -4.0176    3.0774    7.7597 F   0  0  0  0  0
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   -4.4156   -7.8672    3.1055 C   0  0  0  0  0
   -3.6613   -6.8474    2.5182 C   0  0  0  0  0
   -2.2477    0.5832   -2.0017 H   0  0  0  0  0
   -3.7971    0.4507   -1.1722 H   0  0  0  0  0
   -3.2085   -1.6091   -2.4956 H   0  0  0  0  0
   -3.4659   -1.9409   -0.7833 H   0  0  0  0  0
   -1.4277   -3.1240   -1.6139 H   0  0  0  0  0
   -0.7640   -1.6140   -2.1913 H   0  0  0  0  0
   -0.2193   -0.1215    1.1669 H   0  0  0  0  0
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   -0.5243   -0.3241    3.7355 H   0  0  0  0  0
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   -0.9168   -8.6454    1.6400 H   0  0  0  0  0
   -2.2517  -10.4472    2.6750 H   0  0  0  0  0
   -4.4883   -9.9534    3.6316 H   0  0  0  0  0
   -5.4001   -7.6487    3.5107 H   0  0  0  0  0
   -4.0932   -5.8523    2.4599 H   0  0  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
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  9 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1921988

>  <PubChem CID>
57394235

>  <Formula>
C22H23F2N5O

>  <Molecular Weight>
411.457000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCN(CC1)C2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(F)F)NC4=CC=CC=C4

>  <Isomeric SMILES>
C1CCN(CC1)C2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(F)F)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H23F2N5O/c23-21(24)30-18-11-9-17(10-12-18)26-20-15-19(25-16-7-3-1-4-8-16)27-22(28-20)29-13-5-2-6-14-29/h1,3-4,7-12,15,21H,2,5-6,13-14H2,(H2,25,26,27,28)

>  <InChI Key>
KKYLHZLMVCIIRM-UHFFFAOYSA-N

