Basic information
- Standard SMILES
COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCN(CCO)CC1- InChIKey
PWCOYEDGRRGMQL-UHFFFAOYSA-N- Molecular formula
- C27H28ClFN6O3
- Average molar mass
- 539 g/mol
- Monoisotopic mass
- 538.1895446
Names & identifiers
- Preferred name
- 4-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-but-2-enoic acid[4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide
- IUPAC
- N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-enamide
Names & synonyms
SCHEMBL1894582PWCOYEDGRRGMQL-UHFFFAOYSA-N4-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-but-2-enoic acid[4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide
Database identifiers
- PubChem CID
- 67203124
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 850
Related reactions
2 records
Compound notes
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