Mrv1652306031608292D          

 26 29  0  0  0  0            999 V2000
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044698

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCN(CC2=CC=CC=C2)CC1N(C)C1=NC(Cl)=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN5/c1-14-9-11-26(12-15-6-4-3-5-7-15)13-17(14)25(2)19-16-8-10-22-18(16)23-20(21)24-19/h3-8,10,14,17H,9,11-13H2,1-2H3,(H,22,23,24)

> <INCHI_KEY>
MXIDKFWWKNFJKE-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN5

> <MOLECULAR_WEIGHT>
369.9

> <EXACT_MASS>
369.1720235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74609029453052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-N-{2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-N,4-dimethylpiperidin-3-amine

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.700666240666668

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.322538426802236

> <JCHEM_PKA_STRONGEST_BASIC>
9.055967953815863

> <JCHEM_POLAR_SURFACE_AREA>
48.050000000000004

> <JCHEM_REFRACTIVITY>
108.31660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzyl-N-{2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-N,4-dimethylpiperidin-3-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-2-chloro-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <CAS>
923036-25-3

$$$$