Mrv1902 04081921342D          

 31 34  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  2  0  0  0  0
 25 12  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  2  0  0  0  0
 27 22  1  0  0  0  0
 28 10  1  0  0  0  0
 28 16  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  2  0  0  0  0
 31 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02371

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(NCCN)C=C3)N=C2N(C2CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N7O2/c1-13-17-12-26-22(27-18-8-7-15(11-25-18)24-10-9-23)28-20(17)29(16-5-3-4-6-16)21(31)19(13)14(2)30/h7-8,11-12,16,24H,3-6,9-10,23H2,1-2H3,(H,25,26,27,28)

> <INCHI_KEY>
YDDZYJNEXVSNOR-UHFFFAOYSA-N

> <FORMULA>
C22H27N7O2

> <MOLECULAR_WEIGHT>
421.505

> <EXACT_MASS>
421.222623137

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.99138438034349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7124867893569964

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.372915030134017

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.395679636390005

> <JCHEM_PKA_STRONGEST_BASIC>
9.609112877962072

> <JCHEM_POLAR_SURFACE_AREA>
126.13

> <JCHEM_REFRACTIVITY>
120.4259

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02371

> <NAME>
Palbociclib M4

> <UNII>
DMA9PH4XE3

$$$$