2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloranyl-pyrimidin-2-yl]sulfanyl-N-(2-oxidanylideneazepan-3-yl)ethanamide

Systemtic Name: 2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloranyl-pyrimidin-2-yl]sulfanyl-N-(2-oxidanylideneazepan-3-yl)ethanamide Openeye Name: 2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloro-pyrimidin-2-yl]sulfanyl-N-(2-oxoazepan-3-yl)acetamide CAS Name: 2-[[4-chloro-6-[3-methyl-4-(1-oxobutyl)-1-piperazinyl]-2-pyrimidinyl]thio]-N-(2-oxo-3-azepanyl)acetamide IUPAC Name: 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-oxoazepan-3-yl)acetamide Traditional Name: 2-[[4-(4-butyryl-3-methyl-piperazino)-6-chloro-pyrimidin-2-yl]thio]-N-(2-ketoazepan-3-yl)acetamide Formula: C21H31ClN6O3S MolecularWeight: 483.02724

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)NC3CCCCNC3=O)Cl

Isomeric SMILES

CCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)NC3CCCCNC3=O)Cl

InChI

InChI=1S/C21H31ClN6O3S/c1-3-6-19(30)28-10-9-27(12-14(28)2)17-11-16(22)25-21(26-17)32-13-18(29)24-15-7-4-5-8-23-20(15)31/h11,14-15H,3-10,12-13H2,1-2H3,(H,23,31)(H,24,29)