Emilumenib

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H29F3N6O3S
Molecular Weight	574.618
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC1=C(OC)N=NC(=C1)C2=CC=C(CN[C@H]3C[C@@H](O)[C@H](C3)N(C)C4=C5C=C(CC(F)(F)F)SC5=NC=N4)C=C2

InChI

InChIKey=FFHYBSANKGPTCW-VOQZNFBZSA-N

InChI=1S/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H29F3N6O3S
Molecular Weight	574.618
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:32:16 GMT 2023` Edited by `admin` on `Sat Dec 16 16:32:16 GMT 2023`
Record UNII	4NXF6NCL6Z
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Emilumenib

Official Name

English

DS-1594a

Code

English

CYCLOPENTANOL, 4-(((4-(5,6-DIMETHOXY-3-PYRIDAZINYL)PHENYL)METHYL)AMINO)-2-(METHYL(6-(2,2,2-TRIFLUOROETHYL)THIENO(2,3-D)PYRIMIDIN-4-YL)AMINO)-, (1R,2S,4R)-

Systematic Name

English

emilumenib [INN]

Common Name

English

(1R,2S,4R)-4-[[[4-(5,6-Dimethoxy-3-pyridazinyl)phenyl]methyl]amino]-2-[methyl[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentanol

Systematic Name

English

Code System Code Type Description

CAS

2440018-29-9

Created by admin on Sat Dec 16 16:32:16 GMT 2023 , Edited by admin on Sat Dec 16 16:32:16 GMT 2023

PRIMARY

PUBCHEM

146636100

Created by admin on Sat Dec 16 16:32:16 GMT 2023 , Edited by admin on Sat Dec 16 16:32:16 GMT 2023

PRIMARY

PUBCHEM

INN

12654

Created by admin on Sat Dec 16 16:32:16 GMT 2023 , Edited by admin on Sat Dec 16 16:32:16 GMT 2023

PRIMARY

FDA UNII

4NXF6NCL6Z

Created by admin on Sat Dec 16 16:32:16 GMT 2023 , Edited by admin on Sat Dec 16 16:32:16 GMT 2023

PRIMARY

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IC50

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SALT/SOLVATE -> PARENT

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