Basic information
- Standard SMILES
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(F)c4)CC3)nc21- InChIKey
VSCKKJBGMZRABM-UHFFFAOYSA-N- Molecular formula
- C21H21FN6O3S
- Average molar mass
- 456.5 g/mol
- Monoisotopic mass
- 456.13798789
Names & identifiers
- Preferred name
- 2-(4-{[(3-Fluorophenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic Acid
- IUPAC
- 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
Names & synonyms
CHEMBL5678282-(4-{[(3-Fluorophenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic AcidSCHEMBL1823665VSCKKJBGMZRABM-UHFFFAOYSA-NBDBM50300219
Database identifiers
- PubChem CID
- 45484143
- ChEMBL
CHEMBL567828
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 775
Related reactions
1 records
Compound notes
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