2-(4-(2-AMINO-6-PHENYLPYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE 5,5-DIOXIDE

/static/temp/default.svg Search structure
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 NOWCHPOGCNETQX-UHFFFAOYSA-N
Smiles CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccccc6
InChI
InChI=1S/C27H22N6O2S/c1-17-26-25(21-10-6-7-11-24(21)36(34,35)32(26)2)31-33(17)20-14-12-19(13-15-20)23-16-22(29-27(28)30-23)18-8-4-3-5-9-18/h3-16H,1-2H3,(H2,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22N6O2S
Molecular Weight 494.57
AlogP 4.9
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 115.38
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2263422
PubChem 76315837
CONTENTS