Basic information
- CAS
5900-03-8- Standard SMILES
CC1CN(c2cc(Cl)nc(SCC(=O)NCc3cccnc3)n2)CCN1C(=O)CC(C)(C)C- InChIKey
WRUWFYGSXAORAQ-UHFFFAOYSA-N- Molecular formula
- C23H31ClN6O2S
- Average molar mass
- 491 g/mol
- Monoisotopic mass
- 490.1917731
Names & identifiers
- Preferred name
- 2-({4-Chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl}sulfanyl)-N-[(pyridin-3-yl)methyl]acetamide
- IUPAC
- 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
Names & synonyms
5900-03-8DTXSID804111702-({4-Chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl}sulfanyl)-N-[(pyridin-3-yl)methyl]acetamide
Database identifiers
- CAS
5900-03-8- PubChem CID
- 5222802
- DTXSID
DTXSID80411170
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 663
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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