Metabolite Dasatinib M20 metabolite
- Name
- Dasatinib M20 metabolite
- Description
- Not Available
- Structure
Structure for Dasatinib M20 metabolite
- Synonyms
- Not Available
- UNII
- 7EW75J44EY
- CAS number
- Not Available
- Weight
- Average: 504.01
Monoisotopic: 503.1506366 - Chemical Formula
- C22H26ClN7O3S
- InChI Key
- YYTXGSVGHHVHNZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H26ClN7O3S/c1-13-9-15(32)10-16(23)20(13)28-21(33)17-12-24-22(34-17)27-18-11-19(26-14(2)25-18)30-5-3-29(4-6-30)7-8-31/h9-12,31-32H,3-8H2,1-2H3,(H,28,33)(H,24,25,26,27)
- IUPAC Name
- N-(2-chloro-4-hydroxy-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
- SMILES
- CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=C(O)C=C2Cl)=CC(=N1)N1CCN(CCO)CC1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 10029005
- ZINC
- ZINC000022060324
- Predicted Properties
Property Value Source Water Solubility 0.0179 mg/mL ALOGPS logP 2.95 ALOGPS logP 3.62 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 8.92 Chemaxon pKa (Strongest Basic) 7.18 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.74 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 135.06 m3·mol-1 Chemaxon Polarizability 51.33 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon