
 CHEMBL490492

 67 70  0  0  0  0  0  0  0  0999 V2000
    6.9793    2.0912    2.5660 C   0  0  0  0  0
    5.5866    1.9533    2.8443 O   0  0  0  0  0
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    1.1697    6.6127   -0.9284 N   0  0  0  0  0
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   -1.2432    4.3544    2.1927 N   0  0  0  0  0
    7.2822    3.1178    2.7953 H   0  0  0  0  0
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    7.5265    1.4154    3.2301 H   0  0  0  0  0
    4.4028    4.0368    1.9614 H   0  0  0  0  0
    2.5726    2.0993   -1.4271 H   0  0  0  0  0
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    6.6227   -1.7541    0.8605 H   0  0  0  0  0
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    2.8790    7.7504   -0.9761 H   0  0  0  0  0
    6.3101    6.9660    0.5604 H   0  0  0  0  0
    3.7129    8.1931    1.1241 H   0  0  0  0  0
    5.2819    8.6377    1.7466 H   0  0  0  0  0
    5.2920    6.8167    3.3600 H   0  0  0  0  0
    3.8224    6.1105    2.7531 H   0  0  0  0  0
    2.4637    9.9834    4.6829 H   0  0  0  0  0
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   -3.2135    5.8775    4.4837 H   0  0  0  0  0
   -1.1448    4.5000    4.2487 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL490492

>  <PubChem CID>
25218707

>  <Formula>
C28H29N5O5

>  <Molecular Weight>
515.570000

>  <IUPAC Name>
N-(2-phenoxyethyl)-2-(pyridin-2-ylmethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C2=NC(=NC=C2C(=O)NCCOC3=CC=CC=C3)NCC4=CC=CC=N4

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C2=NC(=NC=C2C(=O)NCCOC3=CC=CC=C3)NCC4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C28H29N5O5/c1-35-23-15-19(16-24(36-2)26(23)37-3)25-22(27(34)30-13-14-38-21-10-5-4-6-11-21)18-32-28(33-25)31-17-20-9-7-8-12-29-20/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,30,34)(H,31,32,33)

>  <InChI Key>
BDDFGRUDUYYFFC-UHFFFAOYSA-N

