2-(4-(2-AMINO-6-(4-FLUOROPHENYL)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 VPLBVNLSXHSCEU-UHFFFAOYSA-N
Smiles CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccc(F)cc6
InChI
InChI=1S/C27H21FN6O2S/c1-16-26-25(21-5-3-4-6-24(21)37(35,36)33(26)2)32-34(16)20-13-9-18(10-14-20)23-15-22(30-27(29)31-23)17-7-11-19(28)12-8-17/h3-15H,1-2H3,(H2,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H21FN6O2S
Molecular Weight 512.56
AlogP 5.11
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 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2263427
PubChem 76319536
CONTENTS