2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide

HCID 5214547

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Basic information

CAS: 5994-44-5
Standard SMILES: N#CCCN(Cc1cccnc1)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CCCC3)CC2)n1
InChIKey: ZXBRMEKOPZFZEX-UHFFFAOYSA-N
Molecular formula: C25H30ClN7O2S
Average molar mass: 528.1 g/mol
Monoisotopic mass: 527.1870221

Names & identifiers

Preferred name: 2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
IUPAC: 2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide

Names & synonyms

5994-44-52-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamideDTXSID004105042-({4-Chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl}sulfanyl)-N-(2-cyanoethyl)-N-[(pyridin-3-yl)methyl]acetamide

Database identifiers

CAS: 5994-44-5
PubChem CID: 5214547
DTXSID: DTXSID00410504

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 132 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 9
Heavy atoms: 36
Formal charge: 0
Complexity: 782

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