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

HCID 86608232

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

Related reactions

3 records

Compound notes

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