
 CHEMBL1922015

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.2031   -0.2877    1.0239 C   0  0  0  0  0
    2.2476    0.9539    1.7184 O   0  0  0  0  0
    3.1123    1.8961    1.2346 C   0  0  0  0  0
    3.9144    1.7639    0.1065 C   0  0  0  0  0
    4.7756    2.8029   -0.2702 C   0  0  0  0  0
    4.8503    4.0000    0.4529 C   0  0  0  0  0
    4.0312    4.1212    1.5814 C   0  0  0  0  0
    3.1715    3.0822    1.9668 C   0  0  0  0  0
    5.7632    5.0176    0.1508 N   0  0  0  0  0
    6.9325    5.0152   -0.6138 C   0  0  0  0  0
    7.4880    6.2126   -0.8645 N   0  0  0  0  0
    8.6152    6.2526   -1.5971 C   0  0  0  0  0
    9.1643    5.0873   -2.0864 C   0  0  0  0  0
    8.5941    3.8946   -1.7149 C   0  0  0  0  0
    7.4683    3.8510   -1.0058 N   0  0  0  0  0
    9.1613    2.6644   -2.0823 N   0  0  0  0  0
   10.5240    2.3082   -2.1240 C   0  0  0  0  0
   11.5227    3.0227   -1.4542 C   0  0  0  0  0
   12.8639    2.6539   -1.5644 C   0  0  0  0  0
   13.2458    1.5545   -2.3320 C   0  0  0  0  0
   12.2490    0.8205   -2.9797 C   0  0  0  0  0
   10.9030    1.1892   -2.8724 C   0  0  0  0  0
   14.5146    1.0879   -2.5389 O   0  0  0  0  0
   15.5722    1.7893   -1.8965 C   0  0  0  0  0
   13.7629    3.4023   -0.9080 F   0  0  0  0  0
    9.2190    7.4675   -1.8687 N   0  0  0  0  0
   10.6663    7.5667   -2.0703 C   0  0  0  0  0
   11.0390    8.9337   -1.5030 C   0  0  0  0  0
    9.7515    9.7298   -1.6355 C   0  0  0  0  0
    8.6824    8.6939   -1.2910 C   0  0  0  0  0
    1.4970   -0.9399    1.5463 H   0  0  0  0  0
    3.1803   -0.7828    1.0319 H   0  0  0  0  0
    1.8374   -0.1528    0.0004 H   0  0  0  0  0
    3.9065    0.8690   -0.5058 H   0  0  0  0  0
    5.3798    2.6594   -1.1615 H   0  0  0  0  0
    4.0684    5.0187    2.1935 H   0  0  0  0  0
    2.5540    3.1963    2.8544 H   0  0  0  0  0
    5.5516    5.9516    0.4696 H   0  0  0  0  0
   10.0294    5.0996   -2.7338 H   0  0  0  0  0
    8.5743    1.9227   -1.7081 H   0  0  0  0  0
   11.2840    3.8712   -0.8206 H   0  0  0  0  0
   12.5216   -0.0423   -3.5828 H   0  0  0  0  0
   10.1514    0.6095   -3.4040 H   0  0  0  0  0
   16.5100    1.2911   -2.1606 H   0  0  0  0  0
   15.4707    1.7453   -0.8073 H   0  0  0  0  0
   15.6364    2.8225   -2.2535 H   0  0  0  0  0
   10.8905    7.5158   -3.1416 H   0  0  0  0  0
   11.2354    6.7871   -1.5505 H   0  0  0  0  0
   11.3114    8.8355   -0.4447 H   0  0  0  0  0
   11.8832    9.3873   -2.0302 H   0  0  0  0  0
    9.7237   10.6016   -0.9763 H   0  0  0  0  0
    9.6317   10.0723   -2.6704 H   0  0  0  0  0
    8.5834    8.6080   -0.2021 H   0  0  0  0  0
    7.7150    8.9656   -1.7255 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  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 26  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922015

>  <PubChem CID>
56643637

>  <Formula>
C22H24FN5O2

>  <Molecular Weight>
409.465000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCCC4

>  <InChI Std. ID>
InChI=1S/C22H24FN5O2/c1-29-17-8-5-15(6-9-17)25-22-26-20(14-21(27-22)28-11-3-4-12-28)24-16-7-10-19(30-2)18(23)13-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,24,25,26,27)

>  <InChI Key>
IYBJEGSSKQTJDP-UHFFFAOYSA-N

