
 CHEMBL83863

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0924    0.3147    0.1586 C   0  0  0  0  0
    2.5808    0.2527    0.1359 C   0  0  0  0  0
    3.3748   -0.8906    0.1571 C   0  0  0  0  0
    4.7054   -0.4861    0.1245 N   0  0  0  0  0
    4.7563    0.8917    0.0893 C   0  0  0  0  0
    3.4609    1.3814    0.0985 C   0  0  0  0  0
    3.3235    2.7785    0.0741 C   0  0  0  0  0
    4.4278    3.5474    0.0406 N   0  0  0  0  0
    5.6412    2.9569    0.0384 C   0  0  0  0  0
    5.8759    1.6339    0.0545 N   0  0  0  0  0
    6.8236    3.8488    0.0010 C   0  0  0  0  0
    8.1347    3.3342    0.0276 C   0  0  0  0  0
    9.2447    4.1807   -0.0156 C   0  0  0  0  0
    9.0821    5.5605   -0.0853 C   0  0  0  0  0
    7.7991    6.0980   -0.1095 C   0  0  0  0  0
    6.6866    5.2507   -0.0658 C   0  0  0  0  0
   10.8303    3.5104    0.0165 Cl  0  0  0  0  0
    2.1059    3.4491    0.0580 N   0  0  0  0  0
    5.8685   -1.3907    0.1015 C   0  0  0  0  0
    7.0047   -0.9775   -0.8431 C   0  0  0  0  0
    6.3746   -1.7040    1.5045 C   0  0  0  0  0
    6.3929   -3.0334    1.9619 C   0  0  0  0  0
    6.8643   -3.3458    3.2393 C   0  0  0  0  0
    7.3296   -2.3371    4.0779 C   0  0  0  0  0
    7.3286   -1.0163    3.6388 C   0  0  0  0  0
    6.8594   -0.7027    2.3608 C   0  0  0  0  0
    2.9608   -2.3242    0.2040 C   0  0  0  0  0
    0.6339   -0.6767    0.2013 H   0  0  0  0  0
    0.7191    0.8066   -0.7457 H   0  0  0  0  0
    0.7474    0.8783    1.0317 H   0  0  0  0  0
    8.2946    2.2592    0.0822 H   0  0  0  0  0
    9.9460    6.2180   -0.1201 H   0  0  0  0  0
    7.6584    7.1747   -0.1624 H   0  0  0  0  0
    5.6928    5.6983   -0.0850 H   0  0  0  0  0
    2.2489    4.4127   -0.2207 H   0  0  0  0  0
    1.3713    2.9583   -0.4297 H   0  0  0  0  0
    5.4817   -2.3206   -0.3351 H   0  0  0  0  0
    7.5907   -0.1367   -0.4608 H   0  0  0  0  0
    6.6159   -0.7050   -1.8300 H   0  0  0  0  0
    7.7058   -1.8095   -0.9770 H   0  0  0  0  0
    6.0392   -3.8417    1.3253 H   0  0  0  0  0
    6.8690   -4.3779    3.5791 H   0  0  0  0  0
    7.6948   -2.5785    5.0721 H   0  0  0  0  0
    7.6935   -0.2251    4.2889 H   0  0  0  0  0
    6.8781    0.3377    2.0459 H   0  0  0  0  0
    3.5827   -2.9030    0.8928 H   0  0  0  0  0
    3.0313   -2.7695   -0.7936 H   0  0  0  0  0
    1.9290   -2.4350    0.5505 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  7 18  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
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 18 35  1  0  0  0
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 22 23  1  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL83863

>  <PubChem CID>
9929597

>  <Formula>
C22H21ClN4

>  <Molecular Weight>
376.888000

>  <IUPAC Name>
2-(3-chlorophenyl)-5,6-dimethyl-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N(C2=C1C(=NC(=N2)C3=CC(=CC=C3)Cl)N)C(C)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(N(C2=C1C(=NC(=N2)C3=CC(=CC=C3)Cl)N)[C@H](C)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C22H21ClN4/c1-13-14(2)27(15(3)16-8-5-4-6-9-16)22-19(13)20(24)25-21(26-22)17-10-7-11-18(23)12-17/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m1/s1

>  <InChI Key>
AUONECWBDHODLJ-OAHLLOKOSA-N

