UMBRALISIB TOSYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H24F3N5O3.C7H8O3S
Molecular Weight	743.751
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CC(C)OC2=CC=C(C=C2F)C3=NN([C@@H](C)C4=C(C5=CC(F)=CC=C5)C(=O)C6=C(O4)C=CC(F)=C6)C7=C3C(N)=NC=N7

InChI

InChIKey=KYJWUPZPSXZEPG-NTISSMGPSA-N

InChI=1S/C31H24F3N5O3.C7H8O3S/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H,1-3H3,(H2,35,36,37);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

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

Molecular Formula	C31H24F3N5O3
Molecular Weight	571.5492
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 09:29:34 UTC 2023` Edited by `admin` on `Sat Dec 16 09:29:34 UTC 2023`
Record UNII	FU8XW5V3FS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

UMBRALISIB TOSYLATE

Common Name

English

UKONIQ

Brand Name

English

UMBRALISIB TOSYLATE [ORANGE BOOK]

Common Name

English

UMBRALISIB TOSYLATE [USAN]

Common Name

English

TGR-1202 (4-METHYLBENZENESULFONATE)

Code

English

Umbralisib tosylate [WHO-DD]

Common Name

English

RP-5307

Code

English

2-[(1S)-1-{4-Amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-1-benzopyran-4-one mono(4-methylbenzenesulfonate)

Systematic Name

English

4H-1-BENZOPYRAN-4-ONE, 2-((1S)-1-(4-AMINO-3-(3-FLUORO-4-(1-METHYLETHOXY)PHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)ETHYL)-6-FLUORO-3-(3-FLUOROPHENYL)-,4-METHYLBENZENESULFONATE

Official Name

English

Classification Tree Code System Code

NCI_THESAURUS

C129825