68908281
  -OEChem-05102408122D

 38 40  0     0  0  0  0  0  0999 V2000
    4.3211    2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.6031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -2.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -2.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -1.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -3.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883    0.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890   -0.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68908281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB/gAAHgAQAAAADCzBnwQ/8N9MEACoA7Z3ZACCgCk3AqAJ2CG4ZNiIKHrA3fGEJYhokALIyecciMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino-2-pyridyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-amino-7-propan-2-yl-5-pyrrolo[2,3-d]pyrimidinyl)-(4-amino-2-pyridinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-(4-aminopyridin-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-(4-aminopyridin-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-azanylpyridin-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino-2-pyridyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N6O/c1-8(2)21-6-10(12-14(17)19-7-20-15(12)21)13(22)11-5-9(16)3-4-18-11/h3-8H,1-2H3,(H2,16,18)(H2,17,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZGKGCJGGTFKBBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
296.13855916

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
296.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C=C(C2=C(N=CN=C21)N)C(=O)C3=NC=CC(=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C=C(C2=C(N=CN=C21)N)C(=O)C3=NC=CC(=C3)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.13855916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  11  8
10  15  8
11  12  8
17  19  8
19  20  8
2  12  8
2  9  8
20  21  8
21  22  8
3  18  8
3  9  8
4  15  8
4  18  8
6  17  8
6  22  8
9  10  8

$$$$