1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloranyl-6-(4-cyclopropylcarbonyl-3-methyl-piperazin-1-yl)pyrimidin-2-yl]sulfanyl-ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloranyl-6-(4-cyclopropylcarbonyl-3-methyl-piperazin-1-yl)pyrimidin-2-yl]sulfanyl-ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methyl-piperazin-1-yl]pyrimidin-2-yl]sulfanyl-ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-[[4-chloro-6-[4-[cyclopropyl(oxo)methyl]-3-methyl-1-piperazinyl]-2-pyrimidinyl]thio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone Traditional Name: 2-[[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(4-piperonylpiperazino)ethanone Formula: C27H33ClN6O4S MolecularWeight: 573.10672

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2CC2)C3=CC(=NC(=N3)SCC(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6)Cl

Isomeric SMILES

CC1CN(CCN1C(=O)C2CC2)C3=CC(=NC(=N3)SCC(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6)Cl

InChI

InChI=1S/C27H33ClN6O4S/c1-18-14-33(10-11-34(18)26(36)20-3-4-20)24-13-23(28)29-27(30-24)39-16-25(35)32-8-6-31(7-9-32)15-19-2-5-21-22(12-19)38-17-37-21/h2,5,12-13,18,20H,3-4,6-11,14-17H2,1H3