ACALABRUTINIB MALEATE ANHYDROUS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H23N7O2.C4H4O4
Molecular Weight	581.5787
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of ACALABRUTINIB MALEATE ANHYDROUS

Structure Search

SMILES

OC(=O)\C=C/C(O)=O.CC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5

InChI

InChIKey=JWEQLWMZHJSMEC-AFJTUFCWSA-N

InChI=1S/C26H23N7O2.C4H4O4/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;5-3(6)1-2-4(7)8/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C26H23N7O2
Molecular Weight	465.5065
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 15:24:08 UTC 2023` Edited by `admin` on `Sat Dec 16 15:24:08 UTC 2023`
Record UNII	LV51EK7IGP
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ACALABRUTINIB MALEATE ANHYDROUS

Common Name

English

BENZAMIDE, 4-(8-AMINO-3-((2S)-1-(1-OXO-2-BUTYN-1-YL)-2-PYRROLIDINYL)IMIDAZO(1,5-A)PYRAZIN-1-YL)-N-2-PYRIDINYL-, (2Z)-2-BUTENEDIOATE (1:1)

Systematic Name

English

ACALABRUTINIB MALEATE

Official Name

English

ACALABRUTINIB MALEATE [USAN]

Common Name

English

4-{8-Amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide (2Z)-2-butenedioate (1:1)

Systematic Name

English

Code System Code Type Description

USAN

HI-75