68225767
  -OEChem-05062422002D

 51 54  0     1  0  0  0  0  0999 V2000
    8.3906    2.8576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -1.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958   -1.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    3.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -0.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -2.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959   -1.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959   -2.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958   -0.2606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8122    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858   -0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328    0.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    0.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -1.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    1.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    3.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058   -3.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758   -2.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5159   -2.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859   -3.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 23  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
 13  5  1  6  0  0  0
  5 22  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  1  0  0  0  0
  6 30  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  2  0  0  0  0
  7 28  1  0  0  0  0
  8 22  2  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 29  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 28 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68225767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74QAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB/gAAHwAQAAAADCjBnww/8J/MGACoAzd3dACCgC03EqAJ2KG4dNiIaPLA3fGUJQhokgLIyacYiIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(5-fluoro-3-pyridyl)-N-methyl-imidazo[1,2-a]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1S)-1-[(5,6-diamino-4-pyrimidinyl)amino]ethyl]-3-(5-fluoro-3-pyridinyl)-N-methyl-5-imidazo[1,2-a]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>S</I>)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(5-fluoropyridin-3-yl)-<I>N</I>-methylimidazo[1,2-a]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[(1S)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(5-fluoropyridin-3-yl)-N-methylimidazo[1,2-a]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S)-1-[[5,6-bis(azanyl)pyrimidin-4-yl]amino]ethyl]-3-(5-fluoranylpyridin-3-yl)-N-methyl-imidazo[1,2-a]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(5-fluoro-3-pyridyl)-N-methyl-imidazo[1,2-a]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20FN9O/c1-10(28-19-15(22)18(23)26-9-27-19)16-17(11-6-12(21)8-25-7-11)30-13(20(31)24-2)4-3-5-14(30)29-16/h3-10H,22H2,1-2H3,(H,24,31)(H3,23,26,27,28)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTTLJKAPLSIMDF-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
421.17748446

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20FN9O

> <PUBCHEM_MOLECULAR_WEIGHT>
421.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=C(N2C(=N1)C=CC=C2C(=O)NC)C3=CC(=CN=C3)F)NC4=NC=NC(=C4N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=C(N2C(=N1)C=CC=C2C(=O)NC)C3=CC(=CN=C3)F)NC4=NC=NC(=C4N)N

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.17748446

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  29  8
10  31  8
12  14  8
15  19  8
16  20  8
17  24  8
17  25  8
19  21  8
20  21  8
22  26  8
24  27  8
26  29  8
27  28  8
3  14  8
3  15  8
3  16  8
4  12  8
4  15  8
13  5  6
7  25  8
7  28  8
8  22  8
8  31  8

$$$$