68205116
  -OEChem-04252421202D

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M  END
> <PUBCHEM_COMPOUND_CID>
68205116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/gAAHQAQAAAADAjBHxQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaOLA2dGUJAhogALIyCcQgMAOwAAAQAASAACAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-pyridyl)-N-(2-pyridylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-pyridinyl)-N-(2-pyridinylmethyl)-5-[4-(trifluoromethyl)phenyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-pyridin-3-yl-<I>N</I>-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyridylmethyl-[2-(3-pyridyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H18F3N5/c27-26(28,29)19-11-9-17(10-12-19)21-7-3-8-22-23(21)25(32-16-20-6-1-2-14-31-20)34-24(33-22)18-5-4-13-30-15-18/h1-15H,16H2,(H,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
ZXWUUPDLDXZTID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
457.15143008

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=C(C=C4)C(F)(F)F)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=C(C=C4)C(F)(F)F)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.15143008

> <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  14  8
11  15  8
13  18  8
13  19  8
14  16  8
15  16  8
18  22  8
19  23  8
21  22  8
21  23  8
24  27  8
24  29  8
25  28  8
27  30  8
28  31  8
30  34  8
31  33  8
32  33  8
5  11  8
5  17  8
6  12  8
6  17  8
7  25  8
7  32  8
8  29  8
8  34  8
9  10  8
9  11  8
9  12  8

$$$$