
 CHEMBL1921901

 55 58  0  0  0  0  0  0  0  0999 V2000
    7.3842    2.5092    5.5540 C   0  0  0  0  0
    7.3952    2.0242    4.1347 C   0  0  0  0  0
    6.3776    2.3986    3.2465 C   0  0  0  0  0
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    8.3917    1.1566    3.6900 C   0  0  0  0  0
    7.4544    0.6312    0.0447 C   0  0  0  0  0
    5.3897    2.4227    0.9949 N   0  0  0  0  0
    4.6556    3.6136    0.9312 C   0  0  0  0  0
    3.5316    3.6019    0.2049 N   0  0  0  0  0
    2.7995    4.7282    0.1382 C   0  0  0  0  0
    3.1740    5.8780    0.7289 N   0  0  0  0  0
    4.3413    5.9008    1.3892 C   0  0  0  0  0
    5.0974    4.7638    1.5325 C   0  0  0  0  0
    4.7354    7.1179    1.9621 N   0  0  0  0  0
    5.9823    7.5721    2.4249 C   0  0  0  0  0
    6.0223    8.4749    3.4949 C   0  0  0  0  0
    7.2394    8.8544    4.0723 C   0  0  0  0  0
    8.4373    8.3365    3.5863 C   0  0  0  0  0
    8.4198    7.4564    2.5103 C   0  0  0  0  0
    7.2021    7.0862    1.9332 C   0  0  0  0  0
    1.5821    4.6684   -0.5553 N   0  0  0  0  0
    1.7180    4.0026   -1.8543 C   0  0  0  0  0
    0.3387    3.7513   -2.4663 C   0  0  0  0  0
   -0.4965    5.0265   -2.5180 C   0  0  0  0  0
   -0.5755    5.6667   -1.1359 C   0  0  0  0  0
    0.8196    5.9166   -0.5593 C   0  0  0  0  0
    6.8366    3.4537    5.6431 H   0  0  0  0  0
    8.4044    2.6941    5.9068 H   0  0  0  0  0
    6.9110    1.7659    6.2023 H   0  0  0  0  0
    5.5738    3.0301    3.6190 H   0  0  0  0  0
    9.1820    0.0329    2.0463 H   0  0  0  0  0
    9.1814    0.8336    4.3644 H   0  0  0  0  0
    8.3402    0.0116   -0.1318 H   0  0  0  0  0
    7.5125    1.4862   -0.6369 H   0  0  0  0  0
    6.5737    0.0284   -0.1975 H   0  0  0  0  0
    4.9444    1.6978    0.4453 H   0  0  0  0  0
    6.0142    4.7700    2.1001 H   0  0  0  0  0
    4.0186    7.8243    1.8558 H   0  0  0  0  0
    5.0981    8.8635    3.9144 H   0  0  0  0  0
    7.2491    9.5413    4.9144 H   0  0  0  0  0
    9.3819    8.6167    4.0445 H   0  0  0  0  0
    9.3491    7.0498    2.1196 H   0  0  0  0  0
    7.2274    6.4155    1.0776 H   0  0  0  0  0
    2.2182    3.0303   -1.7689 H   0  0  0  0  0
    2.3144    4.6250   -2.5350 H   0  0  0  0  0
    0.4512    3.3401   -3.4759 H   0  0  0  0  0
   -0.1912    2.9980   -1.8698 H   0  0  0  0  0
   -0.0498    5.7332   -3.2277 H   0  0  0  0  0
   -1.5044    4.7966   -2.8813 H   0  0  0  0  0
   -1.1294    6.6102   -1.1932 H   0  0  0  0  0
   -1.1359    5.0040   -0.4639 H   0  0  0  0  0
    1.3333    6.6838   -1.1530 H   0  0  0  0  0
    0.6905    6.3014    0.4603 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1921901

>  <PubChem CID>
57394303

>  <Formula>
C23H27N5

>  <Molecular Weight>
373.504000

>  <IUPAC Name>
4-N-(2,5-dimethylphenyl)-6-N-phenyl-2-piperidin-1-ylpyrimidine-4,6-diamine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)NC2=NC(=NC(=C2)NC3=CC=CC=C3)N4CCCCC4

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)NC2=NC(=NC(=C2)NC3=CC=CC=C3)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C23H27N5/c1-17-11-12-18(2)20(15-17)25-22-16-21(24-19-9-5-3-6-10-19)26-23(27-22)28-13-7-4-8-14-28/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3,(H2,24,25,26,27)

>  <InChI Key>
ITHVQBNIKOJAOL-UHFFFAOYSA-N

