
 SCHEMBL1204282

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M  END

>  <Chemical Name>
SCHEMBL1204282

>  <PubChem CID>
58045994

>  <Formula>
C22H27ClN6O3

>  <Molecular Weight>
458.947000

>  <IUPAC Name>
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=C(C(=CC(=C1)C(=O)CN2C(=N)N3C(=N2)C=CC(=N3)Cl)N4CCOCC4)OC

>  <Isomeric SMILES>
CC(C)(C)C1=C(C(=CC(=C1)C(=O)CN2C(=N)N3C(=N2)C=CC(=N3)Cl)N4CCOCC4)OC

>  <InChI Std. ID>
InChI=1S/C22H27ClN6O3/c1-22(2,3)15-11-14(12-16(20(15)31-4)27-7-9-32-10-8-27)17(30)13-28-21(24)29-19(26-28)6-5-18(23)25-29/h5-6,11-12,24H,7-10,13H2,1-4H3

>  <InChI Key>
ANHBRMBHKAZADD-UHFFFAOYSA-N

