(S)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylbut-3-yne-1,2-diol
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Basic information
- Standard SMILES
COc1c(C)cnc(Cn2cc(C#C[C@](C)(O)CO)c3c(Cl)nc(N)nc32)c1C- InChIKey
BQOREEBSHYRSAM-FQEVSTJZSA-N- Molecular formula
- C20H22ClN5O3
- Average molar mass
- 415.9 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)-2-methylbut-3-yne-1,2-diol
- IUPAC
- (2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol
Names & synonyms
SCHEMBL313144BQOREEBSHYRSAM-FQEVSTJZSA-N(S)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylbut-3-yne-1,2-diol
Database identifiers
- PubChem CID
- 57713819
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 642
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Related reactions
3 records
Compound notes
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