Mrv1909 01132020082D          

 30 32  0  0  0  0            999 V2000
    3.1218    1.6294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -2.3628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -2.0608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -0.9338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 15  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  2  0  0  0  0
  2  7  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  3  4  1  0  0  0  0
 16 21  1  0  0  0  0
 10 11  2  0  0  0  0
 18 22  1  0  0  0  0
 14 23  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 14 27  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
 26 27  1  0  0  0  0
  6  7  1  0  0  0  0
 21 28  1  0  0  0  0
 10 14  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002043

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F3N6O2.ClH/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);1H

> <INCHI_KEY>
DGPLYAXBXJXEID-UHFFFAOYSA-N

> <FORMULA>
C18H22ClF3N6O2

> <MOLECULAR_WEIGHT>
446.86

> <EXACT_MASS>
446.1444862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5001365416667531

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25452371834065

> <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 hydrochloride

> <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>
DBSALT002043

> <NAME>
Buparlisib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11666

> <DRUG_NAME>
Buparlisib

> <CAS_NUMBER>
1312445-63-8

> <UNII>
194LK4P5K1

$$$$