Metabolite PCI-45752 (M34)
- Name
- PCI-45752 (M34)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- R89W1G0ITW
- CAS number
- Not Available
- Weight
- Average: 458.522
Monoisotopic: 458.206638721 - Chemical Formula
- C25H26N6O3
- InChI Key
- IFSZBDPQFKDONK-GOSISDBHSA-N
- InChI
- InChI=1S/C25H26N6O3/c1-2-21(33)27-15-18(7-6-14-32)31-25-22(24(26)28-16-29-25)23(30-31)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18,32H,1,6-7,14-15H2,(H,27,33)(H2,26,28,29)/t18-/m1/s1
- IUPAC Name
- N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]prop-2-enamide
- SMILES
- NC1=NC=NC2=C1C(=NN2[C@H](CCCO)CNC(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
- Reactions
- Ibrutinib PCI-45752 (M34)
- PCI-45752 (M34) M24
- PCI-45752 (M34) M17
- Ibrutinib PCI-45752 (M34)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.91957 predictedDeepCCS 1.0 (2019) [M+H]+ 203.31514 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.22765 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 81368340
- Predicted Properties
Property Value Source Water Solubility 0.0122 mg/mL ALOGPS logP 2.48 ALOGPS logP 2.89 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 15.27 Chemaxon pKa (Strongest Basic) 4.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 128.18 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 141.44 m3·mol-1 Chemaxon Polarizability 48.99 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon