70850216
  -OEChem-05052407302D

 63 67  0     0  0  0  0  0  0999 V2000
    6.3981   -4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2282    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3271    3.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108    3.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3359    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456    3.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -3.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70850216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADCzBng4z9vfIFACgAyZiZACCiCkhIqAJmKA+7JiNLuLE+duENCpu0BvK6Cew0BMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(cyclopropylamino)-1-piperidyl]-N-(2-fluoro-4-methyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(cyclopropylamino)-1-piperidinyl]-N-(2-fluoro-4-methylphenyl)-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(cyclopropylamino)piperidin-1-yl]-<I>N</I>-(2-fluoro-4-methylphenyl)-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[4-(cyclopropylamino)piperidin-1-yl]-N-(2-fluoro-4-methylphenyl)-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(cyclopropylamino)piperidin-1-yl]-N-(2-fluoranyl-4-methyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopropyl-[1-[4-(2-fluoro-4-methyl-anilino)-6,7-dimethoxy-quinazolin-2-yl]-4-piperidyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30FN5O2/c1-15-4-7-20(19(26)12-15)28-24-18-13-22(32-2)23(33-3)14-21(18)29-25(30-24)31-10-8-17(9-11-31)27-16-5-6-16/h4,7,12-14,16-17,27H,5-6,8-11H2,1-3H3,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
CZGAJKSTBMABIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
451.23835338

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCC(CC4)NC5CC5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCC(CC4)NC5CC5)F

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.23835338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
18  20  8
18  21  8
19  20  8
20  22  8
21  23  8
22  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  17  8
6  18  8
7  17  8
7  19  8

$$$$