N,N-DIETHYL-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE

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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 IIQDAXNYTKPFJO-UHFFFAOYSA-N
Smiles CCN(CC)c1nc(C)nc2c1cnn2c3ccccc3
InChI
InChI=1S/C16H19N5/c1-4-20(5-2)15-14-11-17-21(13-9-7-6-8-10-13)16(14)19-12(3)18-15/h6-11H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N5
Molecular Weight 281.36
AlogP 3.03
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 46.84
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2282842
PubChem 46707930
ZINC ZINC37637746
CONTENTS