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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-905df652ac8629c75576
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0001900000-a9391e989fb3c9d05a77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0000900000-a1c968a0bad7253c61ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-6009400000-6cfa60e30c3a6cd2eba7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0009300000-4704951760832b089a7d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0019200000-acd285f204db01d665ef
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.72096
predicted
DeepCCS 1.0 (2019)
[M+H]+210.11653
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.12871
predicted
DeepCCS 1.0 (2019)
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