Mrv1909 09212120522D          

 27 30  0  0  0  0            999 V2000
    0.2995    0.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -0.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -1.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    1.9441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    2.8626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16733

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN(C=C1)C1=NC(NC2CCC(F)(F)CC2)=CC(=N1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)

> <INCHI_KEY>
OVLIDRAJVMUEMC-UHFFFAOYSA-N

> <FORMULA>
C18H24F2N6O

> <MOLECULAR_WEIGHT>
378.428

> <EXACT_MASS>
378.197965743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00520756218107768

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17818101867024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,4-difluorocyclohexyl)-2-(3-methyl-1H-pyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.783073476666667

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7245699001021753

> <JCHEM_POLAR_SURFACE_AREA>
68.1

> <JCHEM_REFRACTIVITY>
101.55539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16733

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rimtuzalcap

> <SYNONYMS>
N-(4,4-difluorocyclohexyl)-2-(3-methyl-1H-pyrazol-1-yl)-6-morpholinopyrimidin-4-amine; Rimtuzalcap

$$$$