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

Systemtic Name: 2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloranyl-pyrimidin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)ethanamide Openeye Name: 2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloro-pyrimidin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(3-pyridylmethyl)acetamide CAS Name: 2-[[4-chloro-6-[3-methyl-4-(1-oxobutyl)-1-piperazinyl]-2-pyrimidinyl]thio]-N-(2-cyanoethyl)-N-(3-pyridinylmethyl)acetamide IUPAC Name: 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide Traditional Name: 2-[[4-(4-butyryl-3-methyl-piperazino)-6-chloro-pyrimidin-2-yl]thio]-N-(2-cyanoethyl)-N-(3-pyridylmethyl)acetamide Formula: C24H30ClN7O2S MolecularWeight: 516.0587

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)N(CCC#N)CC3=CN=CC=C3)Cl

Isomeric SMILES

CCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)N(CCC#N)CC3=CN=CC=C3)Cl

InChI

InChI=1S/C24H30ClN7O2S/c1-3-6-22(33)32-12-11-30(15-18(32)2)21-13-20(25)28-24(29-21)35-17-23(34)31(10-5-8-26)16-19-7-4-9-27-14-19/h4,7,9,13-14,18H,3,5-6,10-12,15-17H2,1-2H3