Metabolite R529

Name
R529
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 456.434
Monoisotopic: 456.155745963
Chemical Formula
C21H21FN6O5
InChI Key
RMDPXHNYYYEJFP-UHFFFAOYSA-N
InChI
InChI=1S/C21H21FN6O5/c1-21(2)19(30)27-18-12(33-21)5-6-15(26-18)25-17-11(22)9-23-20(28-17)24-10-7-13(31-3)16(29)14(8-10)32-4/h5-9,29H,1-4H3,(H3,23,24,25,26,27,28,30)
IUPAC Name
6-({5-fluoro-2-[(4-hydroxy-3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILES
COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4)C=C3)=N2)=CC(OC)=C1O
Reactions
External Links
ChemSpider
77005974
Predicted Properties
PropertyValueSource
Water Solubility0.0841 mg/mLALOGPS
logP3.69ALOGPS
logP3.48ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)2.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area139.75 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity117.52 m3·mol-1ChemAxon
Polarizability44.59 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon