Metabolite PCI-45773 (M35)
- Name
- PCI-45773 (M35)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 469.527
Monoisotopic: 469.200459429 - Chemical Formula
- C26H25N6O3
- InChI Key
- YVYKFVQMWGMITO-GMUIIQOCSA-N
- InChI
- InChI=1S/C25H24N6O2.CHO/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;1-2/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);2H/q;-3/t18-;/m1./s1
- IUPAC Name
- 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one; hydroxymethanetriide
- SMILES
- [C-3]O.NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
- Reactions
- Ibrutinib PCI-45773 (M35)
- PCI-45773 (M35) M17
- Ibrutinib PCI-45773 (M35)
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.18336 predictedDeepCCS 1.0 (2019) [M+H]+ 199.57893 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.49144 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0203 mg/mL ALOGPS logP 2.76 ALOGPS logP 3.63 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 19.7 Chemaxon pKa (Strongest Basic) 4.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 99.16 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 138.07 m3·mol-1 Chemaxon Polarizability 47.84 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 No Chemaxon