Metabolite PCI-45227 (M37)

Name

PCI-45227 (M37)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

29446230GA

CAS number

Not Available

Weight

Average: 474.521
Monoisotopic: 474.201553341

Chemical Formula

C₂₅H₂₆N₆O₄

InChI Key

NWKPMPRXJGMTKQ-DIAVIDTQSA-N

InChI

InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1

IUPAC Name

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

SMILES

NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C(O)CO)C1=CC=C(OC2=CC=CC=C2)C=C1

Reactions

Ibrutinib

PCI-45227 (M37)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-686d069a5e0f55d476de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-1000900000-ff80c476b43d7a4774d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004r-0000900000-e82666c7a3441b013e4f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kci-4009800000-de3c9e532ae70f22144f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ikc-6008900000-8e0ecee7bc9e5cdfc31f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9046300000-b8d1e662954d17bfd97a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.18053	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.5761	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.48863	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 48060435

Predicted Properties

Property	Value	Source
Water Solubility	0.085 mg/mL	ALOGPS
logP	2.21	ALOGPS
logP	1.58	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.4	Chemaxon
pKa (Strongest Basic)	4.06	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	139.62 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	141.17 m³·mol^-1	Chemaxon
Polarizability	50.05 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite PCI-45227 (M37)

Structure for PCI-45227 (M37)

Collision Cross Sections (CCS)