Metabolite Acalabrutinib M45 Metabolite
- Name
- Acalabrutinib M45 Metabolite
- Description
- Not Available
- Structure
Structure for Acalabrutinib M45 Metabolite
- Synonyms
- Not Available
- UNII
- 9QH2OR6A0D
- CAS number
- Not Available
- Weight
- Average: 485.548
Monoisotopic: 485.217537757 - Chemical Formula
- C26H27N7O3
- InChI Key
- LLLKOZWLCRBBEE-CVMIBEPCSA-N
- InChI
- InChI=1S/C26H27N7O3/c1-16(34)15-21(35)32-13-4-5-19(32)25-31-22(23-24(27)29-12-14-33(23)25)17-7-9-18(10-8-17)26(36)30-20-6-2-3-11-28-20/h2-3,6-12,14,16,19,34H,4-5,13,15H2,1H3,(H2,27,29)(H,28,30,36)/t16?,19-/m0/s1
- IUPAC Name
- 4-{8-amino-3-[(2S)-1-(3-hydroxybutanoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
- SMILES
- CC(O)CC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.9749 predictedDeepCCS 1.0 (2019) [M+H]+ 204.37045 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.28297 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 81367867
- Predicted Properties
Property Value Source Water Solubility 0.0525 mg/mL ALOGPS logP 1.76 ALOGPS logP 1.16 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.46 Chemaxon pKa (Strongest Basic) 4.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 138.74 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 137.9 m3·mol-1 Chemaxon Polarizability 52.73 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon