Metabolite Leniolisib M9 metabolite
- Name
- Leniolisib M9 metabolite
- Description
- Not Available
- Structure
Structure for Leniolisib M9 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 466.465
Monoisotopic: 466.194023178 - Chemical Formula
- C21H25F3N6O3
- InChI Key
- ZSKWBJJJTRGSON-ZDUSSCGKSA-N
- InChI
- InChI=1S/C21H25F3N6O3/c1-3-18(31)29-6-4-13(10-29)27-19-15-11-28(7-5-17(15)30(32)12-26-19)14-8-16(21(22,23)24)20(33-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27)/t13-/m0/s1
- IUPAC Name
- 6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-4-{[(3S)-1-propanoylpyrrolidin-3-yl]amino}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-1-ium-1-olate
- SMILES
- CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=[N+]([O-])C=N1)C1=CN=C(OC)C(=C1)C(F)(F)F
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP 0.75 Chemaxon pKa (Strongest Basic) 2.22 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 118.02 m3·mol-1 Chemaxon Polarizability 44.67 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