Basic information
- Standard SMILES
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2[N+](=O)[O-])n[nH]1- InChIKey
JJCCQZUHLOMWBC-VIFPVBQESA-N- Molecular formula
- C16H18FN9O3
- Average molar mass
- 403.37 g/mol
- Monoisotopic mass
- 403.15166363
Names & identifiers
- Preferred name
- N2-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-N4-(5-isopropoxy-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine
- IUPAC
- 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
Names & synonyms
JJCCQZUHLOMWBC-VIFPVBQESA-NN2-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-N4-(5-isopropoxy-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine
Database identifiers
- PubChem CID
- 86649283
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 532
Related reactions
2 records
Compound notes
Loading…