VU0366058   Click here for help

GtoPdb Ligand ID: 6438

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 87.63
Molecular weight 331.09
XLogP 3.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cnc(nc1c1ccc(cc1)F)Nc1nc2c(o1)cccc2
Isomeric SMILES N#Cc1cnc(nc1c1ccc(cc1)F)Nc1nc2c(o1)cccc2
InChI InChI=1S/C18H10FN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)
InChI Key OBFRNKSPNQSVFR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1,3-benzoxazol-2-yl)amino]-4-(4-fluorophenyl)pyrimidine-5-carbonitrile
Database Links Click here for help
GtoPdb PubChem SID 178103054
PubChem CID 57328392
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UniChem Connectivity Search for chemical match using the InChIKey OBFRNKSPNQSVFR-UHFFFAOYSA-N