Mrv1909 01132020082D          

 29 32  0  0  0  0            999 V2000
   -1.0716    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -3.0385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.7365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.6095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0  0  0  0
  3  7  1  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  2  0  0  0  0
  1  6  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
  9 10  2  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 20 27  1  0  0  0  0
  9 13  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11666

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC(=C(C=N1)C1=NC(=NC(=C1)N1CCOCC1)N1CCOCC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

> <INCHI_KEY>
CWHUFRVAEUJCEF-UHFFFAOYSA-N

> <FORMULA>
C18H21F3N6O2

> <MOLECULAR_WEIGHT>
410.3935

> <EXACT_MASS>
410.167808561

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5001365416667531

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25452371834102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.5608491403333336

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.935510292389047

> <JCHEM_POLAR_SURFACE_AREA>
89.63000000000001

> <JCHEM_REFRACTIVITY>
103.5829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11666

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Buparlisib

> <SYNONYMS>
Buparlisib; Buparlisibum

> <SALTS>
Buparlisib hydrochloride

$$$$