PCI-45741

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H24N6O4
Molecular Weight	472.4959
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0
Stereo Comments	ASSUMED STEREO MAINTAINED DURING TRANSFORMATION

SHOW SMILES / InChI

Structure Search

SMILES

NC1=C2C(=NC=N1)N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@H](CCC(O)=O)CNC(=O)C=C

InChI

InChIKey=PBSUVSLBFFXSQM-QGZVFWFLSA-N

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

HIDE SMILES / InChI

Molecular Formula	C25H24N6O4
Molecular Weight	472.4959
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:08:14 UTC 2023` Edited by `admin` on `Sat Dec 16 14:08:14 UTC 2023`
Record UNII	31R6NGO9QR
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PCI-45741

Common Name

English

IBRUTINIB METABOLITE M25

Common Name

English

1H-PYRAZOLO(3,4-D)PYRIMIDINE-1-BUTANOIC ACID, 4-AMINO-.GAMMA.-(((1-OXO-2-PROPEN-1-YL)AMINO)METHYL)-3-(4-PHENOXYPHENYL)-, (R)-

Common Name

English

Code System Code Type Description

FDA UNII

31R6NGO9QR

Created by admin on Sat Dec 16 14:08:14 UTC 2023 , Edited by admin on Sat Dec 16 14:08:14 UTC 2023

PRIMARY

PUBCHEM

135390715

Created by admin on Sat Dec 16 14:08:14 UTC 2023 , Edited by admin on Sat Dec 16 14:08:14 UTC 2023

PRIMARY

CAS

1839090-60-6

Created by admin on Sat Dec 16 14:08:14 UTC 2023 , Edited by admin on Sat Dec 16 14:08:14 UTC 2023

NON-SPECIFIC STEREOCHEMISTRY

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IBRUTINIB

PARENT -> METABOLITE

Amount: