
 CHEMBL429420

 55 58  0  0  0  0  0  0  0  0999 V2000
   10.0712   -5.4776   -4.0580 C   0  0  0  0  0
    8.8325   -6.1861   -3.5954 C   0  0  0  0  0
    8.1686   -7.0671   -4.4577 C   0  0  0  0  0
    7.0041   -7.7290   -4.0494 C   0  0  0  0  0
    6.5245   -7.5291   -2.7491 C   0  0  0  0  0
    7.1785   -6.6589   -1.8681 C   0  0  0  0  0
    8.3269   -5.9825   -2.3064 C   0  0  0  0  0
    6.6419   -6.4206   -0.4773 C   0  0  0  0  0
    5.7157   -5.2235   -0.4140 C   0  0  0  0  0
    6.1867   -4.0754   -0.3776 O   0  0  0  0  0
    4.3601   -5.3260   -0.4011 N   0  0  0  0  0
    3.5037   -6.4292   -0.3749 C   0  0  0  0  0
    3.9769   -7.6790   -0.3492 N   0  0  0  0  0
    3.0785   -8.6874   -0.2935 C   0  0  0  0  0
    1.7494   -8.5079   -0.1923 N   0  0  0  0  0
    1.3029   -7.2363   -0.2289 C   0  0  0  0  0
    2.1533   -6.1568   -0.3466 C   0  0  0  0  0
   -0.1053   -6.9831   -0.1427 N   0  0  0  0  0
   -1.1224   -7.8471    0.2386 C   0  0  0  0  0
   -2.3016   -7.1486    0.0797 C   0  0  0  0  0
   -1.9248   -5.8697   -0.3659 C   0  0  0  0  0
   -0.5974   -5.7463   -0.4456 N   0  0  0  0  0
   -2.8004   -4.7246   -0.7129 C   0  0  0  0  0
   -0.9053   -9.2248    0.7486 C   0  0  0  0  0
    3.6012  -10.0737   -0.3762 C   0  0  0  0  0
    4.8995  -10.3934    0.0320 C   0  0  0  0  0
    5.3606  -11.7025   -0.0970 C   0  0  0  0  0
    4.5236  -12.6666   -0.6398 C   0  0  0  0  0
    3.2522  -12.2822   -1.0255 C   0  0  0  0  0
    2.7752  -11.0238   -0.9009 N   0  0  0  0  0
    6.3083   -8.6861   -4.9712 C   0  0  0  0  0
   10.4612   -4.8037   -3.2882 H   0  0  0  0  0
    9.8540   -4.8784   -4.9484 H   0  0  0  0  0
   10.8540   -6.2051   -4.2956 H   0  0  0  0  0
    8.5596   -7.2324   -5.4597 H   0  0  0  0  0
    5.6290   -8.0551   -2.4260 H   0  0  0  0  0
    8.8273   -5.2866   -1.6347 H   0  0  0  0  0
    7.4818   -6.2063    0.1982 H   0  0  0  0  0
    6.2085   -7.3276   -0.0613 H   0  0  0  0  0
    3.9293   -4.4097   -0.3918 H   0  0  0  0  0
    1.7801   -5.1405   -0.3726 H   0  0  0  0  0
   -3.3007   -7.5153    0.2741 H   0  0  0  0  0
   -3.8571   -5.0035   -0.6542 H   0  0  0  0  0
   -2.5987   -4.3841   -1.7340 H   0  0  0  0  0
   -2.6295   -3.8879   -0.0285 H   0  0  0  0  0
   -1.8448   -9.6458    1.1258 H   0  0  0  0  0
   -0.1960   -9.2265    1.5823 H   0  0  0  0  0
   -0.5404   -9.8872   -0.0410 H   0  0  0  0  0
    5.5514   -9.6322    0.4496 H   0  0  0  0  0
    6.3669  -11.9618    0.2200 H   0  0  0  0  0
    4.8541  -13.6922   -0.7613 H   0  0  0  0  0
    2.5605  -12.9976   -1.4623 H   0  0  0  0  0
    5.2264   -8.6708   -4.8025 H   0  0  0  0  0
    6.6799   -9.7018   -4.8055 H   0  0  0  0  0
    6.4768   -8.4145   -6.0186 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL429420

>  <PubChem CID>
44454670

>  <Formula>
C24H24N6O

>  <Molecular Weight>
412.497000

>  <IUPAC Name>
2-(3,5-dimethylphenyl)-N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1)CC(=O)NC2=NC(=NC(=C2)N3C(=CC(=N3)C)C)C4=CC=CC=N4)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)CC(=O)NC2=NC(=NC(=C2)N3C(=CC(=N3)C)C)C4=CC=CC=N4)C

>  <InChI Std. ID>
InChI=1S/C24H24N6O/c1-15-9-16(2)11-19(10-15)13-23(31)26-21-14-22(30-18(4)12-17(3)29-30)28-24(27-21)20-7-5-6-8-25-20/h5-12,14H,13H2,1-4H3,(H,26,27,28,31)

>  <InChI Key>
AGKSAEJJQWDEES-UHFFFAOYSA-N

