Basic information
- Standard SMILES
COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)c1OC- InChIKey
IPJASRFVMOUYRB-UHFFFAOYSA-N- Molecular formula
- C28H23F2N5O5
- Average molar mass
- 547.5 g/mol
Names & identifiers
- Preferred name
- 1-Cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
- IUPAC
- 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Names & synonyms
SCHEMBL7121645
Database identifiers
- PubChem CID
- 19081649
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
1 records
Compound notes
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