3-{5-[4-(3-Chloro-4-fluoro-phenylamino)-7-methyl-6-oxo-6,7-dihydro-pyrrolo [2,3-D]pyrimidin-5-ylidenemethyl]-2,4-dimethyl-1H-pyrrol-3-YL}-propionic acid

HCID 69797352

Basic information

Standard SMILES
Cc1[nH]c(C=C2C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O
InChIKey
DJQYDGJIRCYBSL-UHFFFAOYSA-N
Molecular formula
C23H21ClFN5O3
Average molar mass
469.9 g/mol

Names & identifiers

Preferred name
3-{5-[4-(3-Chloro-4-fluoro-phenylamino)-7-methyl-6-oxo-6,7-dihydro-pyrrolo [2,3-D]pyrimidin-5-ylidenemethyl]-2,4-dimethyl-1H-pyrrol-3-YL}-propionic acid
IUPAC
3-[5-[[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

Names & synonyms

SCHEMBL6486907DJQYDGJIRCYBSL-UHFFFAOYSA-N3-{5-[4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-7-METHYL-6-OXO-6,7-DIHYDRO-PYRROLO [2,3-D]PYRIMIDIN-5-YLIDENEMETHYL]-2,4-DIMETHYL-1H-PYRROL-3-YL}-PROPIONIC ACID3-{5-[4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-7-METHYL-6-OXO-6,7-DIHYDRO-PYRROLO[2,3-D]PYRIMIDIN-5-YLIDENEMETHYL]-2,4-DIMETHYL-1H-PYRROL-3-YL}-PROPIONIC ACID

Database identifiers

PubChem CID
69797352

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
111 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
6
Heavy atoms
33

Related reactions

3 records

Compound notes

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