2-[{(HEXYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZBRDBPHMHYYNPP-UHFFFAOYSA-N
Smiles CCCCCCNCC1=NN2C(=O)c3cnn(c4ccccc4)c3N=C2S1
InChI
InChI=1S/C19H22N6OS/c1-2-3-4-8-11-20-13-16-23-25-18(26)15-12-21-24(14-9-6-5-7-10-14)17(15)22-19(25)27-16/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N6OS
Molecular Weight 382.48
AlogP 4.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 100.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2238054
PubChem 76315398
CONTENTS