Metabolite R529
- Name
- R529
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JR1IDX058G
- 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
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.72096 predictedDeepCCS 1.0 (2019) [M+H]+ 210.11653 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.12871 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 77005974
- Predicted Properties
Property Value Source Water Solubility 0.0841 mg/mL ALOGPS logP 3.69 ALOGPS logP 3.48 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.02 Chemaxon pKa (Strongest Basic) 2.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 139.75 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 117.52 m3·mol-1 Chemaxon Polarizability 44.59 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon