Basic information
- Standard SMILES
CCOC(=O)c1cn(C2CC2)c2c(F)c(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)c(F)cc2c1=O- InChIKey
BBOYLVODSVXRII-UHFFFAOYSA-N- Molecular formula
- C30H27F2N5O5
- Average molar mass
- 575.6 g/mol
Names & identifiers
- Preferred name
- Ethyl 1-cyclopropyl-7-[5-(2,4-diamino-pyrimidin-5-ylmethyl)-2,3-dimethoxy-phenylethynyl]-6,8-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylate
- IUPAC
- ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
Names & synonyms
SCHEMBL7126238BBOYLVODSVXRII-UHFFFAOYSA-Nethyl 1-cyclopropyl-7-[5-(2,4-diamino-pyrimidin-5-ylmethyl)-2,3-dimethoxy-phenylethynyl]-6,8-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylateethyl 1-cyclopropyl-7-[5-(2,4-diamino-pyrimidin-5ylmethyl)-2,3-dimethoxy-phenylethynyl]-6,8-difluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylate
Database identifiers
- PubChem CID
- 19081771
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
8 records
Compound notes
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