Metabolite PCI-45752 (M34)

Name
PCI-45752 (M34)
Description
Not Available
Structure
Similar Structures
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0002900000-4c1f29f14d4b12ac602e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-9006500000-a1c18a8250f6f00bd1cc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0209400000-01c4c51d960ac5cfed8d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fdx-6209400000-79902a81bfc05c35195f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0119300000-6bceb5af3f145fea4cd9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9113100000-930d995fb247c94f726f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.91957
predicted
DeepCCS 1.0 (2019)
[M+H]+203.31514
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.22765
predicted
DeepCCS 1.0 (2019)
ChemSpider
81368340
Predicted Properties
PropertyValueSource
Water Solubility0.0122 mg/mLALOGPS
logP2.48ALOGPS
logP2.89Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.27Chemaxon
pKa (Strongest Basic)4.06Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area128.18 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity141.44 m3·mol-1Chemaxon
Polarizability48.99 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon