7-but-2-ynyl-2-chloranyl-9-methyl-6-[3-(methylamino)piperidin-1-yl]purin-8-one; ethanoyl fluoride

Systemtic Name: 7-but-2-ynyl-2-chloranyl-9-methyl-6-[3-(methylamino)piperidin-1-yl]purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-methyl-6-[3-(methylamino)-1-piperidyl]purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-methyl-6-[3-(methylamino)-1-piperidinyl]-8-purinone IUPAC Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-methyl-6-[3-(methylamino)piperidin-1-yl]purin-8-one Traditional Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-methyl-6-[3-(methylamino)piperidino]purin-8-one Formula: C22H30ClF3N6O4 MolecularWeight: 534.95961

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N=C2N3CCCC(C3)NC)Cl)N(C1=O)C.CC(=O)F.CC(=O)F.CC(=O)F

Isomeric SMILES

CC#CCN1C2=C(N=C(N=C2N3CCCC(C3)NC)Cl)N(C1=O)C.CC(=O)F.CC(=O)F.CC(=O)F

InChI

InChI=1S/C16H21ClN6O.3C2H3FO/c1-4-5-9-23-12-13(21(3)16(23)24)19-15(17)20-14(12)22-8-6-7-11(10-22)18-2;3*1-2(3)4/h11,18H,6-10H2,1-3H3;3*1H3