Metabolite PCI-45773 (M35)

Name
PCI-45773 (M35)
Description
Not Available
Structure
Similar Structures
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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.18336
predicted
DeepCCS 1.0 (2019)
[M+H]+199.57893
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.49144
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0203 mg/mLALOGPS
logP2.76ALOGPS
logP3.63Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)19.7Chemaxon
pKa (Strongest Basic)4.06Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area99.16 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity138.07 m3·mol-1Chemaxon
Polarizability47.84 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon