Basic information
- Standard SMILES
COc1c(C)cnc(Cn2cc(C#CCCOS(=O)(=O)c3ccc(C)cc3)c3c(Cl)nc(N)nc32)c1C- InChIKey
LHDWGFSVLAZIOP-UHFFFAOYSA-N- Molecular formula
- C26H26ClN5O4S
- Average molar mass
- 540 g/mol
- Monoisotopic mass
- 539.1394032
Names & identifiers
- Preferred name
- 4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo [2,3-d]pyrimidin-5-yl)but-3-ynyl 4-methylbenzenesulfonate
- IUPAC
- 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl 4-methylbenzenesulfonate
Names & synonyms
SCHEMBL313601LHDWGFSVLAZIOP-UHFFFAOYSA-N4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo [2,3-d]pyrimidin-5-yl)but-3-ynyl 4-methylbenzenesulfonate4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-ynyl 4-methylbenzenesulfonate
Database identifiers
- PubChem CID
- 86608232
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 928
Related reactions
3 records
Compound notes
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