Basic information
- Standard SMILES
COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(CC(C)O)CC(C)O- InChIKey
BCWKHLYLMNIRID-UHFFFAOYSA-N- Molecular formula
- C27H29ClFN5O4
- Average molar mass
- 542 g/mol
- Monoisotopic mass
- 541.1892103
Names & identifiers
- Preferred name
- 4-[Bis-(2-hydroxy-propyl)-amino]-but-2-enoic Acid [4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide
- IUPAC
- 4-[bis(2-hydroxypropyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]but-2-enamide
Names & synonyms
SCHEMBL1895928BCWKHLYLMNIRID-UHFFFAOYSA-N4-[Bis-(2-hydroxy-propyl)-amino]-but-2-enoic Acid [4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl ]-amide4-[bis-(2-hydroxy-propyl)-amino]-but-2-enoic acid[4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide
Database identifiers
- PubChem CID
- 67203530
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 834
Related reactions
2 records
Compound notes
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