PCI-45227

Details

Stereochemistry	EPIMERIC
Molecular Formula	C25H26N6O4
Molecular Weight	474.5117
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

NC1=NC=NC2=C1C(=NN2[C@@H]3CCCN(C3)C(=O)C(O)CO)C4=CC=C(OC5=CC=CC=C5)C=C4

InChI

InChIKey=NWKPMPRXJGMTKQ-DIAVIDTQSA-N

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

HIDE SMILES / InChI

Molecular Formula	C25H26N6O4
Molecular Weight	474.5117
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	1 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:42:36 GMT 2025` Edited by `admin` on `Mon Mar 31 23:42:36 GMT 2025`
Record UNII	29446230GA
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

IBRUTINIB METABOLITE M37

Preferred Name

English

PCI-45227

Code

English

JNJ-54243761

Code

English

DIHYDRODIOL IBRUTINIB

Common Name

English

1-PROPANONE, 1-((3R)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-2,3-DIHYDROXY-

Systematic Name

English

1-((3R)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-2,3-DIHYDROXY-1-PROPANONE

Systematic Name

English

Code System Code Type Description

FDA UNII

29446230GA

Created by admin on Mon Mar 31 23:42:36 GMT 2025 , Edited by admin on Mon Mar 31 23:42:36 GMT 2025

PRIMARY

PUBCHEM

91971609

Created by admin on Mon Mar 31 23:42:36 GMT 2025 , Edited by admin on Mon Mar 31 23:42:36 GMT 2025

PRIMARY

CAS

1654820-87-7

Created by admin on Mon Mar 31 23:42:36 GMT 2025 , Edited by admin on Mon Mar 31 23:42:36 GMT 2025

PRIMARY

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