N-(2-methyl-6-propan-2-ylphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
Basic information
- CAS
571154-08-0- Standard SMILES
Cc1cccc(C(C)C)c1NC(=O)CSc1ncnc2[nH]ncc12- InChIKey
KLLYTNRPLSDUHL-UHFFFAOYSA-N- Molecular formula
- C17H19N5OS
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.13103142
Names & identifiers
- Preferred name
- N-(2-methyl-6-propan-2-ylphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
- IUPAC
- N-(2-methyl-6-propan-2-ylphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
Names & synonyms
571154-08-0N-(2-methyl-6-propan-2-ylphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamideMLS002245203CHEMBL1722620DTXSID701321050HMS1757O06HMS3045I19AKOS001057782SMR001308859VU0501519-1Z56915638F2825-0007
Show more names
2-((1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)-N-(2-isopropyl-6-methylphenyl)acetamideN-[2-Methyl-6-(propan-2-yl)phenyl]-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide
Database identifiers
- CAS
571154-08-0- PubChem CID
- 2392585
- DTXSID
DTXSID701321050- ChEMBL
CHEMBL1722620
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 435
Experimental & physicochemical properties
Solubility49.9 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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