
 CHEMBL3235711

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.1833    1.8424   -3.0796 C   0  0  0  0  0
    2.6534    1.7210   -2.7080 C   0  0  0  0  0
    2.8183    1.2702   -1.2558 C   0  0  0  0  0
    4.2470    1.1237   -0.9029 N   0  0  0  0  0
    4.4604    0.2482    0.2705 C   0  0  0  0  0
    4.5109   -1.1936   -0.1643 C   0  0  0  0  0
    5.8067   -1.9679   -0.1417 C   0  0  0  0  0
    4.7362   -2.2738    0.8661 C   0  0  0  0  0
    4.8958    2.3718   -0.6601 C   0  0  0  0  0
    4.1489    3.4092   -0.2337 N   0  0  0  0  0
    4.7820    4.5460    0.0899 C   0  0  0  0  0
    6.1100    4.7129    0.0760 N   0  0  0  0  0
    6.8619    3.6918   -0.3727 C   0  0  0  0  0
    6.2857    2.4929   -0.8121 C   0  0  0  0  0
    7.3118    1.2210   -1.5734 S   0  0  0  0  0
    6.8781    1.5503   -3.3012 C   0  0  0  0  0
    8.2702    3.7924   -0.3357 N   0  0  0  0  0
    9.1514    4.6280    0.3736 C   0  0  0  0  0
   10.5297    4.6154    0.0836 C   0  0  0  0  0
   11.4435    5.3914    0.8108 C   0  0  0  0  0
   11.0087    6.1975    1.8689 C   0  0  0  0  0
    9.6378    6.2252    2.1548 C   0  0  0  0  0
    8.7297    5.4507    1.4222 C   0  0  0  0  0
   11.9529    7.0594    2.6884 C   0  0  0  0  0
   13.2972    6.3901    2.9909 C   0  0  0  0  0
   12.1659    8.4104    2.0036 C   0  0  0  0  0
   11.2200    3.5244   -1.3178 Br  0  0  0  0  0
    3.9406    5.6970    0.5434 C   0  0  0  0  0
    1.0793    2.1338   -4.1290 H   0  0  0  0  0
    0.6868    2.6004   -2.4652 H   0  0  0  0  0
    0.6614    0.8902   -2.9381 H   0  0  0  0  0
    3.1452    2.6853   -2.8757 H   0  0  0  0  0
    3.1365    0.9967   -3.3750 H   0  0  0  0  0
    2.3239    0.2949   -1.1591 H   0  0  0  0  0
    2.2822    1.9343   -0.5653 H   0  0  0  0  0
    3.6404    0.3802    0.9891 H   0  0  0  0  0
    5.3824    0.4880    0.8169 H   0  0  0  0  0
    3.8077   -1.4205   -0.9562 H   0  0  0  0  0
    6.7064   -1.4745    0.2084 H   0  0  0  0  0
    5.9801   -2.6814   -0.9392 H   0  0  0  0  0
    4.1857   -3.2013    0.7560 H   0  0  0  0  0
    4.9140   -1.9841    1.8957 H   0  0  0  0  0
    7.4373    0.8701   -3.9492 H   0  0  0  0  0
    7.1438    2.5768   -3.5704 H   0  0  0  0  0
    5.8107    1.3980   -3.4763 H   0  0  0  0  0
    8.7162    3.2313   -1.0557 H   0  0  0  0  0
   12.4969    5.3575    0.5453 H   0  0  0  0  0
    9.2560    6.8482    2.9611 H   0  0  0  0  0
    7.6828    5.4932    1.7074 H   0  0  0  0  0
   11.4791    7.2465    3.6620 H   0  0  0  0  0
   13.9076    6.2643    2.0905 H   0  0  0  0  0
   13.1527    5.4028    3.4437 H   0  0  0  0  0
   13.8764    6.9990    3.6942 H   0  0  0  0  0
   12.6388    8.2935    1.0222 H   0  0  0  0  0
   12.8051    9.0577    2.6130 H   0  0  0  0  0
   11.2127    8.9296    1.8532 H   0  0  0  0  0
    4.5272    6.6201    0.5805 H   0  0  0  0  0
    3.5421    5.4944    1.5413 H   0  0  0  0  0
    3.1066    5.8488   -0.1488 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 20 21  2  0  0  0
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 21 24  1  0  0  0
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 22 48  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
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 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3235711

>  <PubChem CID>
90670806

>  <Formula>
C22H31BrN4S

>  <Molecular Weight>
463.482000

>  <IUPAC Name>
6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-(cyclopropylmethyl)-2-methyl-5-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CC1CC1)C2=NC(=NC(=C2SC)NC3=C(C=C(C=C3)C(C)C)Br)C

>  <Isomeric SMILES>
CCCN(CC1CC1)C2=NC(=NC(=C2SC)NC3=C(C=C(C=C3)C(C)C)Br)C

>  <InChI Std. ID>
InChI=1S/C22H31BrN4S/c1-6-11-27(13-16-7-8-16)22-20(28-5)21(24-15(4)25-22)26-19-10-9-17(14(2)3)12-18(19)23/h9-10,12,14,16H,6-8,11,13H2,1-5H3,(H,24,25,26)

>  <InChI Key>
AJHCFDFUDOPTGE-UHFFFAOYSA-N

