
 CHEMBL3342373

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.5707   -0.7861    0.0714 C   0  0  0  0  0
    2.4347    0.0915    0.2379 N   0  0  0  0  0
    2.6831    1.4260   -0.0508 C   0  0  0  0  0
    1.6480    2.0977   -0.5598 N   0  0  0  0  0
    1.8415    3.4005   -0.8684 C   0  0  0  0  0
    3.0552    4.0230   -0.6518 C   0  0  0  0  0
    4.0596    3.2609   -0.1064 C   0  0  0  0  0
    3.8866    1.9633    0.1811 N   0  0  0  0  0
    5.3372    3.7705    0.1717 N   0  0  0  0  0
    5.6588    5.1083    0.6155 C   0  0  0  0  0
    4.9549    5.4335    1.9759 C   0  0  0  0  0
    6.2937    6.0171    2.4663 C   0  0  0  0  0
    6.9942    5.1000    1.4453 C   0  0  0  0  0
    5.6217    6.1542   -0.6090 C   0  0  0  0  0
    5.0952    7.4592   -0.4882 C   0  0  0  0  0
    5.0759    8.3631   -1.5573 C   0  0  0  0  0
    5.5859    7.9822   -2.7918 C   0  0  0  0  0
    6.1172    6.7110   -2.9611 C   0  0  0  0  0
    6.1370    5.8189   -1.8825 C   0  0  0  0  0
    5.5611    9.0881   -4.1084 Cl  0  0  0  0  0
    0.6912    4.1249   -1.4513 C   0  0  0  0  0
   -0.6224    3.6779   -1.2998 C   0  0  0  0  0
   -1.6638    4.4049   -1.8736 C   0  0  0  0  0
   -1.3734    5.5548   -2.5950 C   0  0  0  0  0
   -0.0490    5.9374   -2.7045 C   0  0  0  0  0
    0.9775    5.2598   -2.1463 N   0  0  0  0  0
    3.2507   -1.8212    0.2296 H   0  0  0  0  0
    4.3556   -0.5734    0.8053 H   0  0  0  0  0
    3.9897   -0.7202   -0.9394 H   0  0  0  0  0
    1.6091   -0.1617   -0.2930 H   0  0  0  0  0
    3.1921    5.0624   -0.9079 H   0  0  0  0  0
    5.8301    3.0267    0.6589 H   0  0  0  0  0
    4.6378    4.5562    2.5552 H   0  0  0  0  0
    4.1160    6.1336    1.9486 H   0  0  0  0  0
    6.4180    7.0866    2.2611 H   0  0  0  0  0
    6.5357    5.8322    3.5163 H   0  0  0  0  0
    7.8715    5.5369    0.9587 H   0  0  0  0  0
    7.2836    4.1294    1.8676 H   0  0  0  0  0
    4.6872    7.7918    0.4639 H   0  0  0  0  0
    4.6609    9.3568   -1.4142 H   0  0  0  0  0
    6.5147    6.4010   -3.9227 H   0  0  0  0  0
    6.5537    4.8236   -2.0358 H   0  0  0  0  0
   -0.8370    2.7755   -0.7340 H   0  0  0  0  0
   -2.6916    4.0711   -1.7583 H   0  0  0  0  0
   -2.1597    6.1384   -3.0608 H   0  0  0  0  0
    0.2325    6.8255   -3.2622 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342373

>  <PubChem CID>
118716414

>  <Formula>
C20H20ClN5

>  <Molecular Weight>
365.865000

>  <IUPAC Name>
4-N-[1-(4-chlorophenyl)cyclobutyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1=NC(=CC(=N1)NC2(CCC2)C3=CC=C(C=C3)Cl)C4=CC=CC=N4

>  <Isomeric SMILES>
CNC1=NC(=CC(=N1)NC2(CCC2)C3=CC=C(C=C3)Cl)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H20ClN5/c1-22-19-24-17(16-5-2-3-12-23-16)13-18(25-19)26-20(10-4-11-20)14-6-8-15(21)9-7-14/h2-3,5-9,12-13H,4,10-11H2,1H3,(H2,22,24,25,26)

>  <InChI Key>
PLBKMJDLCJIFHY-UHFFFAOYSA-N

