N-(FURAN-2-YL-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 RVWAKGRFWFNZQF-UHFFFAOYSA-N
Smiles C(Nc1ncnc2c1cnn2c3ccccc3)c4occc4
InChI
InChI=1S/C16H13N5O/c1-2-5-12(6-3-1)21-16-14(10-20-21)15(18-11-19-16)17-9-13-7-4-8-22-13/h1-8,10-11H,9H2,(H,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N5O
Molecular Weight 291.31
AlogP 2.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 68.77
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL1371386
PubChem 220776
ZINC ZINC03152718
CONTENTS