
 CHEMBL2086668

 67 69  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
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  1 35  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086668

>  <PubChem CID>
60155274

>  <Formula>
C21H35N5O5S

>  <Molecular Weight>
469.601000

>  <IUPAC Name>
tert-butyl (3R)-3-methyl-4-[5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3CCN(CC3)S(=O)(=O)C)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3CCN(CC3)S(=O)(=O)C)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C21H35N5O5S/c1-16-14-24(20(27)31-21(2,3)4)10-11-26(16)19-22-12-18(13-23-19)30-15-17-6-8-25(9-7-17)32(5,28)29/h12-13,16-17H,6-11,14-15H2,1-5H3/t16-/m1/s1

>  <InChI Key>
GRGQEEUXMIDNPJ-MRXNPFEDSA-N

