Metabolite Momelotinib M21 metabolite
- Name
- Momelotinib M21 metabolite
- Description
- Not Available
- Structure
Structure for Momelotinib M21 metabolite
- Synonyms
- BENZAMIDE, N-(CYANOMETHYL)-4-(2-((4-(3-OXO-4-MORPHOLINYL)PHENYL)AMINO)-4-PYRIMIDINYL)- / MOMELOTINIB METABOLITE M21 / N-(CYANOMETHYL)-4-(2-((4-(3-OXO-4-MORPHOLINYL)PHENYL)AMINO)-4-PYRIMIDINYL)BENZAMIDE
- UNII
- 98KDC0ZGX2
- CAS number
- 1841094-23-2
- Weight
- Average: 428.452
Monoisotopic: 428.159688528 - Chemical Formula
- C23H20N6O3
- InChI Key
- GCOZTZVZABCZPR-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H20N6O3/c24-10-12-25-22(31)17-3-1-16(2-4-17)20-9-11-26-23(28-20)27-18-5-7-19(8-6-18)29-13-14-32-15-21(29)30/h1-9,11H,12-15H2,(H,25,31)(H,26,27,28)
- IUPAC Name
- N-(cyanomethyl)-4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide
- SMILES
- O=C(NCC#N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(C=C2)N2CCOCC2=O)=NC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 81367226
- ChEMBL
- CHEMBL4470855
- Predicted Properties
Property Value Source logP 1.57 Chemaxon pKa (Strongest Acidic) 13.17 Chemaxon pKa (Strongest Basic) 1.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 120.24 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 117.42 m3·mol-1 Chemaxon Polarizability 44.37 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