1-[(3R)-3-[4-[[3-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-3-oxopropyl]amino]-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C50H48N12O4
Molecular Weight	880.9941
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-[(3R)-3-[4-[[3-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-3-oxopropyl]amino]-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one

Structure Search

SMILES

NC1=NC=NC2=C1C(=NN2[C@@H]3CCCN(C3)C(=O)CCNC4=C5C(=NC=N4)N(N=C5C6=CC=C(OC7=CC=CC=C7)C=C6)[C@@H]8CCCN(C8)C(=O)C=C)C9=CC=C(OC%10=CC=CC=C%10)C=C9

InChI

InChIKey=PPDQAMODZKHBII-LQFQNGICSA-N

InChI=1S/C50H48N12O4/c1-2-41(63)59-27-9-11-35(29-59)62-50-44(46(58-62)34-19-23-40(24-20-34)66-38-15-7-4-8-16-38)48(54-32-56-50)52-26-25-42(64)60-28-10-12-36(30-60)61-49-43(47(51)53-31-55-49)45(57-61)33-17-21-39(22-18-33)65-37-13-5-3-6-14-37/h2-8,13-24,31-32,35-36H,1,9-12,25-30H2,(H2,51,53,55)(H,52,54,56)/t35-,36-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C50H48N12O4
Molecular Weight	880.9941
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:18:33 GMT 2025` Edited by `admin` on `Wed Apr 02 17:18:33 GMT 2025`
Record UNII	7UWS39K2XK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-[(3R)-3-[4-[[3-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-3-oxopropyl]amino]-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one

Systematic Name

English

Ibrutinib dimer

Preferred Name

English

2-Propen-1-one, 1-[(3R)-3-[4-[[3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-3-oxopropyl]amino]-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-

Systematic Name

English

Code System Code Type Description

PUBCHEM

68368145

Created by admin on Wed Apr 02 17:18:33 GMT 2025 , Edited by admin on Wed Apr 02 17:18:33 GMT 2025

PRIMARY

FDA UNII

7UWS39K2XK

Created by admin on Wed Apr 02 17:18:33 GMT 2025 , Edited by admin on Wed Apr 02 17:18:33 GMT 2025

PRIMARY

CAS

2031255-23-7

Created by admin on Wed Apr 02 17:18:33 GMT 2025 , Edited by admin on Wed Apr 02 17:18:33 GMT 2025

PRIMARY