52091270
  -OEChem-05072414242D

 46 49  0     0  0  0  0  0  0999 V2000
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -3.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -1.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  2  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52091270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHAAQAAAADQjBHwQ/8L/JkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2dGUJAhogALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-isopropylphenyl)methyl]-N-(2-pyridyl)-7H-purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-propan-2-ylphenyl)methyl]-N-(2-pyridinyl)-7H-purin-6-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-propan-2-ylphenyl)methyl]-<I>N</I>-pyridin-2-yl-7<I>H</I>-purin-6-amine

> <PUBCHEM_IUPAC_NAME>
N-[(4-propan-2-ylphenyl)methyl]-N-pyridin-2-yl-7H-purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-propan-2-ylphenyl)methyl]-N-pyridin-2-yl-7H-purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-isopropylbenzyl)-(7H-purin-6-yl)-(2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N6/c1-14(2)16-8-6-15(7-9-16)11-26(17-5-3-4-10-21-17)20-18-19(23-12-22-18)24-13-25-20/h3-10,12-14H,11H2,1-2H3,(H,22,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BODJOKQKNGGYEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
344.17494466

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC4=C3NC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC4=C3NC=N4

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.17494466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
10  14  8
11  13  8
12  14  8
15  19  8
18  21  8
19  20  8
2  19  8
2  22  8
21  24  8
24  26  8
25  26  8
3  15  8
3  23  8
4  18  8
4  25  8
5  20  8
5  22  8
6  20  8
6  23  8
9  11  8
9  12  8

$$$$