24989968
  -OEChem-05102418462D

 55 59  0     0  0  0  0  0  0999 V2000
    7.6727   -2.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481   -1.5547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    3.5602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082   -2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404   -3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    1.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478   -3.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -2.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330   -4.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    3.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24989968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHwAYAAAADAzBnww/8N9uEACoA7Z3ZACCgCk3AqAd+CG4ZNiIaPLA3fGUJQhogALIyacYicCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[7-(2,6-difluorophenyl)-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[7-(2,6-difluorophenyl)-2-[(4-methyl-1-piperazinyl)amino]-6-pyrrolo[2,3-d]pyrimidinyl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[7-(2,6-difluorophenyl)-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
[7-(2,6-difluorophenyl)-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-[2,6-bis(fluoranyl)phenyl]-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(2,6-difluorophenyl)-2-[(4-methylpiperazino)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F3N6O/c1-31-9-11-32(12-10-31)30-24-28-14-16-13-20(22(34)15-5-7-17(25)8-6-15)33(23(16)29-24)21-18(26)3-2-4-19(21)27/h2-8,13-14H,9-12H2,1H3,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ANBPFEYFWSLPDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
466.17289380

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F3N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=C(C=CC=C4F)F)C(=O)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=C(C=CC=C4F)F)C(=O)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
66.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.17289380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  8
10  22  8
17  18  8
18  20  8
18  22  8
19  20  8
21  24  8
21  25  8
24  27  8
25  28  8
26  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8
8  17  8
8  19  8
9  16  8
9  17  8

$$$$