Basic information
- Standard SMILES
CCOC(=O)CCCc1cc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nc(N)n1- InChIKey
LLHJAAVTZNOIKF-UHFFFAOYSA-N- Molecular formula
- C23H23FN6O3
- Average molar mass
- 450.5 g/mol
Names & identifiers
- Preferred name
- 4-Pyrimidinebutanoic acid,2-amino-6-[[3-fluoro-4-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]amino]-,ethyl ester
- IUPAC
- ethyl 4-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]butanoate
Names & synonyms
4-pyrimidinebutanoic acid,2-amino-6-[[3-fluoro-4-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]amino]-,ethyl ester688781-33-1SCHEMBL2876754LLHJAAVTZNOIKF-UHFFFAOYSA-NEthyl 4-(2-amino-6-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]amino}-pyrimidin-4-yl)butanoate
Database identifiers
- PubChem CID
- 58733394
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 631
Related reactions
3 records
Compound notes
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