Basic information
- Standard SMILES
COc1c(C)cnc(Cn2cc(C#CCCOC(=O)[C@H](C)N)c3c(Cl)nc(N)nc32)c1C- InChIKey
VTQIAAXBVOSHGV-AWEZNQCLSA-N- Molecular formula
- C22H25ClN6O3
- Average molar mass
- 456.9 g/mol
Names & identifiers
- Preferred name
- (S)-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 2-aminopropanoate
- 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 (2S)-2-aminopropanoate
Names & synonyms
SCHEMBL312322VTQIAAXBVOSHGV-AWEZNQCLSA-N(S)-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 2-aminopropanoate
Database identifiers
- PubChem CID
- 57713853
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 714
Related reactions
2 records
Compound notes
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