Metabolite PF-05199265
- Name
- PF-05199265
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- FSU0C3644U
- CAS number
- Not Available
- Weight
- Average: 455.92
Monoisotopic: 455.1524309 - Chemical Formula
- C23H23ClFN5O2
- InChI Key
- VFBCTMFFOJGSLU-SNAWJCMRSA-N
- InChI
- InChI=1S/C23H23ClFN5O2/c24-17-11-15(6-7-18(17)25)28-23-16-12-20(21(31)13-19(16)26-14-27-23)29-22(32)5-4-10-30-8-2-1-3-9-30/h4-7,11-14,31H,1-3,8-10H2,(H,29,32)(H,26,27,28)/b5-4+
- IUPAC Name
- (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-hydroxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
- SMILES
- OC1=C(NC(=O)\C=C\CN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
- Reactions
- Dacomitinib PF-05199265
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.95293 predictedDeepCCS 1.0 (2019) [M+H]+ 206.31093 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.61697 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 81367277
- Predicted Properties
Property Value Source Water Solubility 0.017 mg/mL ALOGPS logP 4.71 ALOGPS logP 3.27 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 6.79 Chemaxon pKa (Strongest Basic) 8.61 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.38 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 125.43 m3·mol-1 Chemaxon Polarizability 46.92 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