Metabolite Leniolisib M7 metabolite
- Name
- Leniolisib M7 metabolite
- Description
- The exact structure of this metabolite has not been elucidated.
- Structure
Structure for Leniolisib M7 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 450.466
Monoisotopic: 450.199108558 - Chemical Formula
- C21H25F3N6O2
- InChI Key
- MWKYMZXCGYXLPL-ZDUSSCGKSA-N
- InChI
- InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
- IUPAC Name
- 1-[(3S)-3-({6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}amino)pyrrolidin-1-yl]propan-1-one
- SMILES
- CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CN=C(OC)C(=C1)C(F)(F)F
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-0000900000-a2bcc1cab0dd31e6e136 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0004900000-37e9b0f773ad7325777e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-0007900000-0912d4197d70801ce729 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0019200000-31c01db42cf066b2187a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0009100000-788f8eaee2206e82ebac Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-1239200000-5a63f6ccab314f41063a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 52083264
- BindingDB
- 118299
- ChEMBL
- CHEMBL3643413
- PDBe Ligand
- 9NQ
- Predicted Properties
Property Value Source logP 2.01 Chemaxon pKa (Strongest Acidic) 18.21 Chemaxon pKa (Strongest Basic) 5.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.48 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 115.08 m3·mol-1 Chemaxon Polarizability 43.46 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