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

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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 WYCUNOUVXQZEMY-UHFFFAOYSA-N
Smiles CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6c(C)cc(C)cc6C
InChI
InChI=1S/C30H28N6O2S/c1-17-14-18(2)27(19(3)15-17)25-16-24(32-30(31)33-25)21-10-12-22(13-11-21)36-20(4)29-28(34-36)23-8-6-7-9-26(23)39(37,38)35(29)5/h6-16H,1-5H3,(H2,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H28N6O2S
Molecular Weight 536.65
AlogP 6.36
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 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2263424
PubChem 76326713
CONTENTS