Metabolite M24
- Name
- M24
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 478.509
Monoisotopic: 478.196467961 - Chemical Formula
- C24H26N6O5
- InChI Key
- QBHKNZHFLDSLBV-MRXNPFEDSA-N
- InChI
- InChI=1S/C24H26N6O5/c25-21-19-20(15-8-10-18(11-9-15)35-17-6-2-1-3-7-17)29-30(22(19)28-14-27-21)16(5-4-12-31)13-26-23(32)24(33)34/h1-3,6-11,14,16,24,31,33-34H,4-5,12-13H2,(H,26,32)(H2,25,27,28)/t16-/m1/s1
- IUPAC Name
- N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]-2,2-dihydroxyacetamide
- SMILES
- NC1=NC=NC2=C1C(=NN2[C@H](CCCO)CNC(=O)C(O)O)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]- 201.54445 predictedDeepCCS 1.0 (2019) [M+H]+ 203.94 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.85252 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- M24
- Predicted Properties
Property Value Source Water Solubility 0.0537 mg/mL ALOGPS logP 1.61 ALOGPS logP 1.03 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 10.4 Chemaxon pKa (Strongest Basic) 4.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 168.64 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 139.69 m3·mol-1 Chemaxon Polarizability 49.19 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