Basic information
- Standard SMILES
CCCNc1nc(Nc2cccc(F)c2)ncc1-c1cn(CCNC(=O)OC(C)(C)C)nn1- InChIKey
FUCWHEWQAKBNHT-UHFFFAOYSA-N- Molecular formula
- C22H29FN8O2
- Average molar mass
- 456.5 g/mol
- Monoisotopic mass
- 456.23975036
Names & identifiers
- Preferred name
- tert-butyl (2-(4-(2-((3-fluorophenyl)amino)-4-(propylamino)pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl)ethyl)carbamate
- IUPAC
- tert-butyl N-[2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]triazol-1-yl]ethyl]carbamate
Names & synonyms
SCHEMBL15585762FUCWHEWQAKBNHT-UHFFFAOYSA-Ntert-butyl (2-(4-(2-((3-fluorophenyl)amino)-4-(propylamino)pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl)ethyl)carbamate
Database identifiers
- PubChem CID
- 90053341
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 607
Related reactions
1 records
Compound notes
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