
 CHEMBL3675735

 75 78  0  0  0  0  0  0  0  0999 V2000
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  -10.9644   -1.1481    1.8116 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3675735

>  <PubChem CID>
68379171

>  <Formula>
C28H39N5O3

>  <Molecular Weight>
493.652000

>  <IUPAC Name>
tert-butyl 4-[2-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenoxy]ethyl]piperazine-1-carboxylate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCCN4CCN(CC4)C(=O)OC(C)(C)C)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCCN4CCN(CC4)C(=O)OC(C)(C)C)C)C

>  <InChI Std. ID>
InChI=1S/C28H39N5O3/c1-7-25-24(26-29-20(2)18-21(3)33(26)30-25)19-22-8-10-23(11-9-22)35-17-16-31-12-14-32(15-13-31)27(34)36-28(4,5)6/h8-11,18H,7,12-17,19H2,1-6H3

>  <InChI Key>
XGOWJBHITBLMNG-UHFFFAOYSA-N

