
 CHEMBL1775169

 60 63  0  0  0  0  0  0  0  0999 V2000
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    7.4551    5.6151    1.0976 N   0  0  0  0  0
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   14.4034    3.4609    7.2713 O   0  0  0  0  0
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    1.8232    0.5872    0.3256 H   0  0  0  0  0
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    6.5186    4.4599   -3.0887 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1775169

>  <PubChem CID>
11282871

>  <Formula>
C22H27N5O5S

>  <Molecular Weight>
473.548000

>  <IUPAC Name>
tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-16(10-12-26)31-20-18-13-25-27(19(18)23-14-24-20)15-5-7-17(8-6-15)33(4,29)30/h5-8,13-14,16H,9-12H2,1-4H3

>  <InChI Key>
LZCNLEZPKDPKSO-UHFFFAOYSA-N

