Ibrutinib-Rev

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H26N6O2
Molecular Weight	442.5129
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCC(=O)N1CCC[C@H](C1)N2N=C(C3=C2N=CN=C3N)C4=CC=C(OC5=CC=CC=C5)C=C4

InChI

InChIKey=ROGRQCNRPWIQJN-GOSISDBHSA-N

InChI=1S/C25H26N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-5,8-13,16,18H,2,6-7,14-15H2,1H3,(H2,26,27,28)/t18-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H26N6O2
Molecular Weight	442.5129
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 `Wed Apr 02 17:18:32 GMT 2025` Edited by `admin` on `Wed Apr 02 17:18:32 GMT 2025`
Record UNII	Y5FRP589XH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(R)-N-Desacryloyl N-Propionyl Ibrutinib

Preferred Name

English

Ibrutinib-Rev

Common Name

English

1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-1-propanone

Systematic Name

English

1-Propanone, 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-

Systematic Name

English

Code System Code Type Description

CAS

1839099-22-7

Created by admin on Wed Apr 02 17:18:32 GMT 2025 , Edited by admin on Wed Apr 02 17:18:32 GMT 2025

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FDA UNII

Y5FRP589XH

Created by admin on Wed Apr 02 17:18:32 GMT 2025 , Edited by admin on Wed Apr 02 17:18:32 GMT 2025

PRIMARY

PUBCHEM

73441661

Created by admin on Wed Apr 02 17:18:32 GMT 2025 , Edited by admin on Wed Apr 02 17:18:32 GMT 2025

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