Metabolite PCI-45741 (M25)

Name
PCI-45741 (M25)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
31R6NGO9QR
CAS number
Not Available
Weight
Average: 472.505
Monoisotopic: 472.185903277
Chemical Formula
C25H24N6O4
InChI Key
PBSUVSLBFFXSQM-QGZVFWFLSA-N
InChI
InChI=1S/C25H24N6O4/c1-2-20(32)27-14-17(10-13-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-8-11-19(12-9-16)35-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,27,32)(H,33,34)(H2,26,28,29)/t17-/m1/s1
IUPAC Name
(4R)-4-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(prop-2-enamido)pentanoic acid
SMILES
NC1=NC=NC2=C1C(=NN2[C@H](CCC(O)=O)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/MSsplash10-0fk9-0000900000-b4c3a32c96149ee5b146
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-4009500000-74fdcb63c38d96f433d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0201900000-7349b7fe634d8ae785c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-6009400000-95f4dcaaa0b592a1b675
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9122100000-461a6db826128210b77c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ftf-0319500000-25651aafa64d88fdc308
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.30312
predicted
DeepCCS 1.0 (2019)
[M+H]+200.69867
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.61119
predicted
DeepCCS 1.0 (2019)
ChemSpider
81367634
Predicted Properties
PropertyValueSource
Water Solubility0.0113 mg/mLALOGPS
logP2.33ALOGPS
logP2.38Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.68Chemaxon
pKa (Strongest Basic)4.49Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area145.25 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity141.18 m3·mol-1Chemaxon
Polarizability49.04 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon