
 CHEMBL1773280

 70 73  0  0  0  0  0  0  0  0999 V2000
    4.3542   -0.1050    1.9015 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1773280

>  <PubChem CID>
53630398

>  <Formula>
C25H34N6O4S

>  <Molecular Weight>
514.645000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CC1CCN(CC1)C(=O)OC(C)(C)C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CCN(CC1CCN(CC1)C(=O)OC(C)(C)C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C25H34N6O4S/c1-6-29(16-18-11-13-30(14-12-18)24(32)35-25(2,3)4)22-21-15-28-31(23(21)27-17-26-22)19-7-9-20(10-8-19)36(5,33)34/h7-10,15,17-18H,6,11-14,16H2,1-5H3

>  <InChI Key>
VKOBKLHGFJEPIN-UHFFFAOYSA-N

