69154767
  -OEChem-04262402022D

 55 58  0     1  0  0  0  0  0999 V2000
    2.0000   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    3.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    2.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3426   -0.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8464   -2.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -3.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382   -3.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237   -3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2467   -3.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    0.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    2.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    2.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    3.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710    4.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
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  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 13  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 28  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
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 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
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 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69154767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAYAAAADCjhnwY/8N9IFACiAzZnZACShCsxgqAd2KA4ZJiKaKLA2dGXpAhomALYyCcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[6-(2-amino-1-morpholino-ethyl)-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[6-[2-amino-1-(4-morpholinyl)ethyl]-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[6-(2-amino-1-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]aniline

> <PUBCHEM_IUPAC_NAME>
4-[6-(2-amino-1-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[6-(2-azanyl-1-morpholin-4-yl-ethyl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl]aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[6-(2-amino-1-morpholino-ethyl)-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N7O/c1-13(2)27-20-16(18(25-27)14-3-5-15(22)6-4-14)12-23-19(24-20)17(11-21)26-7-9-28-10-8-26/h3-6,12-13,17H,7-11,21-22H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SSUZZUHBIBYYDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
381.22770851

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C2=NC(=NC=C2C(=N1)C3=CC=C(C=C3)N)C(CN)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C2=NC(=NC=C2C(=N1)C3=CC=C(C=C3)N)C(CN)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.22770851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
17  19  8
17  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
3  16  8
3  6  8
4  12  8
4  16  8
5  12  8
5  20  8
6  19  8
9  13  3

$$$$