Metabolite PCI-7503 (M23)

Name

PCI-7503 (M23)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

NR6GN4MC2R

CAS number

Not Available

Weight

Average: 386.459
Monoisotopic: 386.185509352

Chemical Formula

C₂₂H₂₂N₆O

InChI Key

GPSQYTDPBDNDGI-MRXNPFEDSA-N

InChI

InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m1/s1

IUPAC Name

3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

SMILES

NC1=NC=NC2=C1C(=NN2[C@@H]1CCCNC1)C1=CC=C(OC2=CC=CC=C2)C=C1

Reactions

Ibrutinib

PCI-7503 (M23)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-603c5d1181a3abf234e5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-cfab3e2ed63df087902f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2019000000-3c198a22ea427910fac1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-5c33268ccbf6bf712f57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-9626000000-7a988fac3ca286f80073
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v4r-1009000000-56d219025476f7b31fd1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.68126	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.03926	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.49843	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 30989836
ZINC: ZINC000095080215

Predicted Properties

Property	Value	Source
Water Solubility	0.0248 mg/mL	ALOGPS
logP	2.6	ALOGPS
logP	3.26	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.66	Chemaxon
pKa (Strongest Basic)	9.83	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	90.88 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	123.86 m³·mol^-1	Chemaxon
Polarizability	42.1 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite PCI-7503 (M23)

Structure for PCI-7503 (M23)

Collision Cross Sections (CCS)