
 CHEMBL2314768

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.5895   -1.3789   -1.9205 C   0  0  0  0  0
    0.1245   -2.6171   -1.6136 N   0  0  0  0  0
    0.4064   -3.4007   -2.8370 C   0  0  0  0  0
    1.5058   -2.8254   -3.7644 C   0  0  0  0  0
    2.7467   -2.5533   -3.0065 N   0  0  0  0  0
    2.5106   -1.7236   -1.8056 C   0  0  0  0  0
    1.4067   -2.3485   -0.9202 C   0  0  0  0  0
    3.7183   -1.9847   -3.8599 C   0  0  0  0  0
    3.9681   -0.6493   -3.8200 N   0  0  0  0  0
    4.8687   -0.1109   -4.6531 C   0  0  0  0  0
    5.5588   -0.7475   -5.6013 N   0  0  0  0  0
    5.3264   -2.0697   -5.6093 C   0  0  0  0  0
    4.4548   -2.7520   -4.7825 C   0  0  0  0  0
    4.5751   -4.1263   -5.1212 C   0  0  0  0  0
    5.5082   -4.2642   -6.1431 C   0  0  0  0  0
    5.9070   -2.9748   -6.4672 N   0  0  0  0  0
    6.7648   -2.5734   -7.5618 C   0  0  0  0  0
    5.9750   -5.5027   -6.7876 C   0  0  0  0  0
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    5.4889   -7.7391   -7.6276 C   0  0  0  0  0
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    7.7442   -6.8856   -7.7349 C   0  0  0  0  0
    7.3244   -5.6988   -7.1264 C   0  0  0  0  0
    7.2279   -9.0349   -8.5529 F   0  0  0  0  0
    5.0474    1.2569   -4.5617 N   0  0  0  0  0
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    7.8008   -2.6187   -7.2197 H   0  0  0  0  0
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    8.7844   -7.0307   -8.0063 H   0  0  0  0  0
    8.0694   -4.9407   -6.9064 H   0  0  0  0  0
    4.2173    1.6712   -4.1609 H   0  0  0  0  0
    5.3599    1.6140   -5.4545 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2314768

>  <PubChem CID>
71519499

>  <Formula>
C18H21FN6

>  <Molecular Weight>
340.406000

>  <IUPAC Name>
6-(4-fluorophenyl)-7-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-2-amine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC3=C2C=C(N3C)C4=CC=C(C=C4)F)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC3=C2C=C(N3C)C4=CC=C(C=C4)F)N

>  <InChI Std. ID>
InChI=1S/C18H21FN6/c1-23-7-9-25(10-8-23)17-14-11-15(12-3-5-13(19)6-4-12)24(2)16(14)21-18(20)22-17/h3-6,11H,7-10H2,1-2H3,(H2,20,21,22)

>  <InChI Key>
AEGRTUFQJWZVMR-UHFFFAOYSA-N

