Basic information
- Standard SMILES
O=C(Nc1ccc(-n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1- InChIKey
LERWQGQFNREHHR-UHFFFAOYSA-N- Molecular formula
- C26H24ClF3N8O2
- Average molar mass
- 573 g/mol
- Monoisotopic mass
- 572.1662842
Names & identifiers
- Preferred name
- 1-(9-{4-[3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido]phenyl}-9H-purin-6-yl)-3-cyclohexylurea
- IUPAC
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(cyclohexylcarbamoylamino)purin-9-yl]phenyl]urea
Names & synonyms
1-(9-{4-[3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido]phenyl}-9H-purin-6-yl)-3-cyclohexylureaSCHEMBL5108226
Database identifiers
- PubChem CID
- 23155271
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 871
Related reactions
2 records
Compound notes
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