
 CHEMBL1922004

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.7042    2.0393   -1.0593 C   0  0  0  0  0
    2.0994    1.4963   -1.1288 C   0  0  0  0  0
    3.1657    2.3365   -1.4682 C   0  0  0  0  0
    4.4810    1.8454   -1.5561 C   0  0  0  0  0
    4.7414    0.4833   -1.2917 C   0  0  0  0  0
    3.6610   -0.3457   -0.9557 C   0  0  0  0  0
    2.3574    0.1497   -0.8798 C   0  0  0  0  0
    6.0633   -0.0016   -1.4007 N   0  0  0  0  0
    6.5682   -1.3055   -1.3493 C   0  0  0  0  0
    7.7116   -1.4563   -0.6776 N   0  0  0  0  0
    8.2356   -2.6850   -0.5754 C   0  0  0  0  0
    7.6802   -3.7722   -1.1312 N   0  0  0  0  0
    6.5377   -3.6100   -1.8196 C   0  0  0  0  0
    5.9586   -2.3658   -1.9685 C   0  0  0  0  0
    5.8727   -4.7135   -2.4036 N   0  0  0  0  0
    4.7124   -5.1066   -1.5849 C   0  0  0  0  0
    3.8874   -6.1478   -2.3412 C   0  0  0  0  0
    4.7446   -7.3396   -2.7631 C   0  0  0  0  0
    5.9898   -6.8768   -3.5194 C   0  0  0  0  0
    6.7703   -5.8340   -2.7134 C   0  0  0  0  0
    9.4110   -2.8994    0.1437 N   0  0  0  0  0
   10.2495   -2.0541    0.8802 C   0  0  0  0  0
    9.9823   -0.6986    1.1059 C   0  0  0  0  0
   10.8757    0.1245    1.8041 C   0  0  0  0  0
   12.0690   -0.3957    2.2920 C   0  0  0  0  0
   12.3387   -1.7500    2.1099 C   0  0  0  0  0
   11.4447   -2.5662    1.4048 C   0  0  0  0  0
   13.0183    0.3119    2.9760 O   0  0  0  0  0
   13.0346    1.7145    2.7282 C   0  0  0  0  0
    5.5884    2.7956   -1.9279 C   0  0  0  0  0
    0.6718    2.9212   -0.4111 H   0  0  0  0  0
    0.0076    1.3010   -0.6475 H   0  0  0  0  0
    0.3576    2.3138   -2.0603 H   0  0  0  0  0
    2.9682    3.3878   -1.6705 H   0  0  0  0  0
    3.8141   -1.3926   -0.7147 H   0  0  0  0  0
    1.5497   -0.5279   -0.6145 H   0  0  0  0  0
    6.7246    0.5998   -0.9183 H   0  0  0  0  0
    5.0687   -2.2386   -2.5699 H   0  0  0  0  0
    4.0625   -4.2493   -1.3707 H   0  0  0  0  0
    5.0441   -5.5192   -0.6224 H   0  0  0  0  0
    3.0569   -6.4906   -1.7141 H   0  0  0  0  0
    3.4487   -5.6853   -3.2339 H   0  0  0  0  0
    5.0468   -7.9055   -1.8736 H   0  0  0  0  0
    4.1556   -8.0160   -3.3918 H   0  0  0  0  0
    6.6319   -7.7361   -3.7399 H   0  0  0  0  0
    5.6851   -6.4438   -4.4805 H   0  0  0  0  0
    7.1665   -6.2936   -1.7991 H   0  0  0  0  0
    7.6165   -5.4905   -3.3207 H   0  0  0  0  0
    9.6558   -3.8782    0.1025 H   0  0  0  0  0
    9.0657   -0.2419    0.7498 H   0  0  0  0  0
   10.5991    1.1624    1.9536 H   0  0  0  0  0
   13.2603   -2.1728    2.5021 H   0  0  0  0  0
   11.7016   -3.6133    1.2619 H   0  0  0  0  0
   13.9277    2.1281    3.2072 H   0  0  0  0  0
   12.1646    2.2069    3.1722 H   0  0  0  0  0
   13.1024    1.9268    1.6551 H   0  0  0  0  0
    5.2021    3.7925   -2.1660 H   0  0  0  0  0
    6.1240    2.4329   -2.8115 H   0  0  0  0  0
    6.2896    2.9037   -1.0941 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
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 14 38  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
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 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922004

>  <PubChem CID>
57401222

>  <Formula>
C24H29N5O

>  <Molecular Weight>
403.530000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)NC2=NC(=NC(=C2)N3CCCCC3)NC4=CC=C(C=C4)OC)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)NC2=NC(=NC(=C2)N3CCCCC3)NC4=CC=C(C=C4)OC)C

>  <InChI Std. ID>
InChI=1S/C24H29N5O/c1-17-7-12-21(18(2)15-17)26-22-16-23(29-13-5-4-6-14-29)28-24(27-22)25-19-8-10-20(30-3)11-9-19/h7-12,15-16H,4-6,13-14H2,1-3H3,(H2,25,26,27,28)

>  <InChI Key>
FOGIYCFXQGFUDY-UHFFFAOYSA-N

