2-(4-(2-AMINO-6-(2-METHOXYPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-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 MDHKQOCYHLUZME-UHFFFAOYSA-N
Smiles COc1ccccc1c2cc(nc(N)n2)c3ccc(cc3)n4nc5c6ccccc6S(=O)(=O)N(C)c5c4C
InChI
InChI=1S/C28H24N6O3S/c1-17-27-26(21-9-5-7-11-25(21)38(35,36)33(27)2)32-34(17)19-14-12-18(13-15-19)22-16-23(31-28(29)30-22)20-8-4-6-10-24(20)37-3/h4-16H,1-3H3,(H2,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24N6O3S
Molecular Weight 524.59
AlogP 4.89
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 124.61
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2263432
PubChem 71476458
CONTENTS