
 CHEMBL3321825

 60 64  0  0  0  0  0  0  0  0999 V2000
   -2.1088    1.5525   -2.0871 C   0  0  0  0  0
   -0.6904    1.3331   -1.5810 C   0  0  0  0  0
    0.1374    2.5786   -1.5858 C   0  0  0  0  0
   -0.1539    3.6788   -0.8152 C   0  0  0  0  0
    0.6058    4.7904   -0.7718 N   0  0  0  0  0
    1.7176    4.8299   -1.5271 C   0  0  0  0  0
    2.0701    3.8058   -2.3236 N   0  0  0  0  0
    1.2826    2.7113   -2.3353 C   0  0  0  0  0
    2.5301    5.9752   -1.4773 N   0  0  0  0  0
    3.8815    5.7505   -1.9914 C   0  0  0  0  0
    4.6536    7.0643   -2.0653 C   0  0  0  0  0
    4.6305    7.8376   -0.7455 C   0  0  0  0  0
    3.1969    7.9929   -0.2381 C   0  0  0  0  0
    2.4329    6.6754   -0.1949 C   0  0  0  0  0
    5.4675    7.2011    0.2783 N   0  0  0  0  0
    6.8461    7.4034    0.1986 C   0  0  0  0  0
    7.3335    8.4987   -0.4208 N   0  0  0  0  0
    8.6576    8.6718   -0.4908 C   0  0  0  0  0
    9.6057    7.8599   -0.0256 N   0  0  0  0  0
    9.1396    6.7570    0.6164 C   0  0  0  0  0
    7.7750    6.5070    0.7508 C   0  0  0  0  0
    7.4988    5.0455    1.6126 S   0  0  0  0  0
    9.1703    4.7558    1.8028 C   0  0  0  0  0
    9.9605    5.7219    1.2068 C   0  0  0  0  0
   11.4286    5.6327    1.2214 C   0  0  0  0  0
   12.2151    6.7964    1.2610 C   0  0  0  0  0
   13.6127    6.7259    1.2266 C   0  0  0  0  0
   14.2361    5.4836    1.1653 C   0  0  0  0  0
   13.4788    4.3086    1.1577 C   0  0  0  0  0
   12.0829    4.3895    1.1735 C   0  0  0  0  0
   16.0096    5.3744    1.1049 S   0  0  0  0  0
   16.5332    6.7257    1.0400 O   0  0  0  0  0
   16.4103    4.4676    2.1641 O   0  0  0  0  0
   16.3406    4.5969   -0.4536 C   0  0  0  0  0
   -2.6582    0.6055   -2.0870 H   0  0  0  0  0
   -2.1075    1.9458   -3.1091 H   0  0  0  0  0
   -2.6584    2.2572   -1.4544 H   0  0  0  0  0
   -0.2123    0.5629   -2.1986 H   0  0  0  0  0
   -0.7202    0.9329   -0.5601 H   0  0  0  0  0
   -1.0310    3.7085   -0.1745 H   0  0  0  0  0
    1.6284    1.9160   -2.9897 H   0  0  0  0  0
    3.8542    5.3389   -3.0086 H   0  0  0  0  0
    4.4196    5.0354   -1.3556 H   0  0  0  0  0
    5.6822    6.8640   -2.3873 H   0  0  0  0  0
    4.1992    7.6928   -2.8428 H   0  0  0  0  0
    4.9947    8.8563   -0.9327 H   0  0  0  0  0
    3.1890    8.4535    0.7572 H   0  0  0  0  0
    2.6651    8.6811   -0.9089 H   0  0  0  0  0
    2.8219    6.0435    0.6141 H   0  0  0  0  0
    1.3915    6.9231    0.0470 H   0  0  0  0  0
    5.2255    6.2488    0.5334 H   0  0  0  0  0
    8.9959    9.5766   -0.9856 H   0  0  0  0  0
    9.4848    3.8758    2.3476 H   0  0  0  0  0
   11.7523    7.7789    1.3163 H   0  0  0  0  0
   14.1936    7.6463    1.2517 H   0  0  0  0  0
   13.9596    3.3341    1.1433 H   0  0  0  0  0
   11.5152    3.4616    1.1361 H   0  0  0  0  0
   15.9222    3.5909   -0.4515 H   0  0  0  0  0
   17.4236    4.5429   -0.5788 H   0  0  0  0  0
   15.9048    5.1989   -1.2538 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3321825

>  <PubChem CID>
57414347

>  <Formula>
C24H26N6O2S2

>  <Molecular Weight>
494.632000

>  <IUPAC Name>
N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-amine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)NC3=NC=NC4=C3SC=C4C5=CC=C(C=C5)S(=O)(=O)C

>  <Isomeric SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)NC3=NC=NC4=C3SC=C4C5=CC=C(C=C5)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H26N6O2S2/c1-3-16-12-25-24(26-13-16)30-10-8-18(9-11-30)29-23-22-21(27-15-28-23)20(14-33-22)17-4-6-19(7-5-17)34(2,31)32/h4-7,12-15,18H,3,8-11H2,1-2H3,(H,27,28,29)

>  <InChI Key>
APQKTIVJRSIVFG-UHFFFAOYSA-N

