Mrv1652301121721412D          

 33 36  0  0  0  0            999 V2000
   -3.6600    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    2.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    0.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    1.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -3.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -4.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -3.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002059

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N8O.ClH/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);1H

> <INCHI_KEY>
JZRSIQPIKASMEV-UHFFFAOYSA-N

> <FORMULA>
C23H31ClN8O

> <MOLECULAR_WEIGHT>
471.01

> <EXACT_MASS>
470.2309354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.09849257746494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide hydrochloride

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.3799433863333337

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.592476971398566

> <JCHEM_PKA_STRONGEST_BASIC>
8.865014004686534

> <JCHEM_POLAR_SURFACE_AREA>
91.21

> <JCHEM_REFRACTIVITY>
125.59339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrrolo[2,3-d]pyrimidine-6-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002059

> <NAME>
Ribociclib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11730

> <DRUG_NAME>
Ribociclib

> <CAS_NUMBER>
1211443-80-9

> <UNII>
63YF7YKW7E

$$$$