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

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H28N6O4
Molecular Weight	512.5597
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl acrylate, (R)-

Structure Search

SMILES

NC1=C2C(=NC=N1)N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@@H]5CCCN(C5)C(=O)CCOC(=O)C=C

InChI

InChIKey=BSNUMHATNZRGNC-HXUWFJFHSA-N

InChI=1S/C28H28N6O4/c1-2-24(36)37-16-14-23(35)33-15-6-7-20(17-33)34-28-25(27(29)30-18-31-28)26(32-34)19-10-12-22(13-11-19)38-21-8-4-3-5-9-21/h2-5,8-13,18,20H,1,6-7,14-17H2,(H2,29,30,31)/t20-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C28H28N6O4
Molecular Weight	512.5597
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 19:56:16 GMT 2023` Edited by `admin` on `Sat Dec 16 19:56:16 GMT 2023`
Record UNII	X69BAM8WM9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

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

Systematic Name

English

N-Desacryloyl N-(3-acryloyl-propanoyl) ibrutinib

Common Name

English

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

Systematic Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

FDA UNII

X69BAM8WM9

Created by admin on Sat Dec 16 19:56:16 GMT 2023 , Edited by admin on Sat Dec 16 19:56:16 GMT 2023

PRIMARY

PUBCHEM

168442280

Created by admin on Sat Dec 16 19:56:16 GMT 2023 , Edited by admin on Sat Dec 16 19:56:16 GMT 2023

PRIMARY

CAS

2244619-11-0

Created by admin on Sat Dec 16 19:56:16 GMT 2023 , Edited by admin on Sat Dec 16 19:56:16 GMT 2023

PRIMARY