ETHYL (E)-3-AMINO-2-CYANO-5-((3R,4R)-4-METHYL-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)-1-PIPERIDYL)-5-OXO-PENT-2-ENOATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H27N7O3
Molecular Weight	425.4842
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of ETHYL (E)-3-AMINO-2-CYANO-5-((3R,4R)-4-METHYL-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)-1-PIPERIDYL)-5-OXO-PENT-2-ENOATE

Structure Search

SMILES

CCOC(=O)C(\C#N)=C(\N)CC(=O)N1CC[C@@H](C)[C@H](C1)N(C)C2=C3C=CNC3=NC=N2

InChI

InChIKey=DMWDXJYYEFUBGG-DFIXCJIPSA-N

InChI=1S/C21H27N7O3/c1-4-31-21(30)15(10-22)16(23)9-18(29)28-8-6-13(2)17(11-28)27(3)20-14-5-7-24-19(14)25-12-26-20/h5,7,12-13,17H,4,6,8-9,11,23H2,1-3H3,(H,24,25,26)/b16-15+/t13-,17+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C21H27N7O3
Molecular Weight	425.4842
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:38:25 GMT 2023` Edited by `admin` on `Sat Dec 16 18:38:25 GMT 2023`
Record UNII	L28YG2T6CM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ETHYL (E)-3-AMINO-2-CYANO-5-((3R,4R)-4-METHYL-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)-1-PIPERIDYL)-5-OXO-PENT-2-ENOATE

Systematic Name

English

2-PENTENOIC ACID, 3-AMINO-2-CYANO-5-((3R,4R)-4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-1-PIPERIDINYL)-5-OXO-, ETHYL ESTER, (2E)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

145709398

Created by admin on Sat Dec 16 18:38:25 GMT 2023 , Edited by admin on Sat Dec 16 18:38:25 GMT 2023

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FDA UNII

L28YG2T6CM

Created by admin on Sat Dec 16 18:38:25 GMT 2023 , Edited by admin on Sat Dec 16 18:38:25 GMT 2023

PRIMARY

CAS

2459302-85-1

Created by admin on Sat Dec 16 18:38:25 GMT 2023 , Edited by admin on Sat Dec 16 18:38:25 GMT 2023

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