
 CHEMBL567382

 59 62  0  0  0  0  0  0  0  0999 V2000
   13.4458    3.6214   -4.4343 C   0  0  0  0  0
   12.2910    3.4668   -3.4564 C   0  0  0  0  0
   11.2984    4.6233   -3.5815 C   0  0  0  0  0
   10.2133    4.4496   -2.6151 N   0  0  0  0  0
    9.2522    5.5457   -2.7093 C   0  0  0  0  0
    8.2086    5.3711   -1.6742 C   0  0  0  0  0
    8.1029    5.8912   -0.4008 C   0  0  0  0  0
    6.9781    5.4358    0.2316 N   0  0  0  0  0
    6.4032    4.6394   -0.6415 C   0  0  0  0  0
    7.0883    4.5905   -1.8333 N   0  0  0  0  0
    6.7909    3.8256   -2.9539 N   0  0  0  0  0
    5.4551    3.5202   -3.2581 C   0  0  0  0  0
    5.0940    2.2244   -3.1286 N   0  0  0  0  0
    3.8100    1.8699   -3.3371 C   0  0  0  0  0
    2.8082    2.6917   -3.6773 N   0  0  0  0  0
    3.1955    3.9754   -3.8270 C   0  0  0  0  0
    4.4861    4.4459   -3.6669 C   0  0  0  0  0
    4.4156    5.8141   -4.0110 C   0  0  0  0  0
    3.1779    6.1817   -4.3600 N   0  0  0  0  0
    2.4080    5.0710   -4.1842 N   0  0  0  0  0
    0.9793    5.1341   -4.3016 C   0  0  0  0  0
    0.3165    6.1436   -5.0374 C   0  0  0  0  0
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   -1.8491    5.2206   -4.3392 C   0  0  0  0  0
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    0.2044    4.1729   -3.6235 C   0  0  0  0  0
   -3.2048    5.3690   -4.4303 O   0  0  0  0  0
   -3.9667    4.7733   -3.3854 C   0  0  0  0  0
    1.0153    7.2039   -5.8478 C   0  0  0  0  0
    5.5157    6.8092   -4.0593 C   0  0  0  0  0
    3.4669    0.4196   -3.1821 C   0  0  0  0  0
   14.1397    2.7804   -4.3380 H   0  0  0  0  0
   14.0020    4.5442   -4.2407 H   0  0  0  0  0
   13.0848    3.6480   -5.4676 H   0  0  0  0  0
   12.6922    3.4203   -2.4367 H   0  0  0  0  0
   11.7833    2.5137   -3.6492 H   0  0  0  0  0
   10.8934    4.6454   -4.6000 H   0  0  0  0  0
   11.8182    5.5718   -3.4010 H   0  0  0  0  0
   10.6031    4.4309   -1.6725 H   0  0  0  0  0
    8.7983    5.5753   -3.7067 H   0  0  0  0  0
    9.7550    6.5084   -2.5520 H   0  0  0  0  0
    8.7907    6.5614    0.0999 H   0  0  0  0  0
    5.4965    4.0746   -0.4728 H   0  0  0  0  0
    7.2524    2.9237   -2.8335 H   0  0  0  0  0
   -1.6259    6.9310   -5.6001 H   0  0  0  0  0
   -1.7352    3.4470   -3.1002 H   0  0  0  0  0
    0.6595    3.3888   -3.0251 H   0  0  0  0  0
   -5.0066    5.0887   -3.5087 H   0  0  0  0  0
   -3.6264    5.1172   -2.4026 H   0  0  0  0  0
   -3.9434    3.6803   -3.4504 H   0  0  0  0  0
    0.3151    7.7190   -6.5154 H   0  0  0  0  0
    1.7800    6.7617   -6.4936 H   0  0  0  0  0
    1.4547    7.9618   -5.1927 H   0  0  0  0  0
    5.1827    7.7546   -4.5013 H   0  0  0  0  0
    6.3475    6.4344   -4.6635 H   0  0  0  0  0
    5.8819    7.0247   -3.0514 H   0  0  0  0  0
    4.2660   -0.1189   -2.6633 H   0  0  0  0  0
    3.3204   -0.0330   -4.1674 H   0  0  0  0  0
    2.5464    0.3107   -2.6012 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  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL567382

>  <PubChem CID>
45484976

>  <Formula>
C22H28N8O

>  <Molecular Weight>
420.521000

>  <IUPAC Name>
1-(4-methoxy-2-methylphenyl)-3,6-dimethyl-N-[5-(propylaminomethyl)imidazol-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCNCC1=CN=CN1NC2=NC(=NC3=C2C(=NN3C4=C(C=C(C=C4)OC)C)C)C

>  <Isomeric SMILES>
CCCNCC1=CN=CN1NC2=NC(=NC3=C2C(=NN3C4=C(C=C(C=C4)OC)C)C)C

>  <InChI Std. ID>
InChI=1S/C22H28N8O/c1-6-9-23-11-17-12-24-13-29(17)28-21-20-15(3)27-30(22(20)26-16(4)25-21)19-8-7-18(31-5)10-14(19)2/h7-8,10,12-13,23H,6,9,11H2,1-5H3,(H,25,26,28)

>  <InChI Key>
AWDUCKGMUNKMFY-UHFFFAOYSA-N

