1-(2-azanyl-4-oxidanyl-piperidin-1-yl)-2-[8-(3-fluorophenyl)-9-methyl-purin-2-yl]but-3-yn-1-one hydrochloride

Systemtic Name: 1-(2-azanyl-4-oxidanyl-piperidin-1-yl)-2-[8-(3-fluorophenyl)-9-methyl-purin-2-yl]but-3-yn-1-one hydrochloride Openeye Name: 1-(2-amino-4-hydroxy-1-piperidyl)-2-[8-(3-fluorophenyl)-9-methyl-purin-2-yl]but-3-yn-1-one hydrochloride CAS Name: 1-(2-amino-4-hydroxy-1-piperidinyl)-2-[8-(3-fluorophenyl)-9-methyl-2-purinyl]-3-butyn-1-one hydrochloride IUPAC Name: 1-(2-amino-4-hydroxypiperidin-1-yl)-2-[8-(3-fluorophenyl)-9-methylpurin-2-yl]but-3-yn-1-one hydrochloride Traditional Name: 1-(2-amino-4-hydroxy-piperidino)-2-[8-(3-fluorophenyl)-9-methyl-purin-2-yl]but-3-yn-1-one hydrochloride Formula: C21H22ClFN6O2 MolecularWeight: 444.889783

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=CN=C(N=C21)C(C#C)C(=O)N3CCC(CC3N)O)C4=CC(=CC=C4)F.Cl

Isomeric SMILES

CN1C(=NC2=CN=C(N=C21)C(C#C)C(=O)N3CCC(CC3N)O)C4=CC(=CC=C4)F.Cl

InChI

InChI=1S/C21H21FN6O2.ClH/c1-3-15(21(30)28-8-7-14(29)10-17(28)23)18-24-11-16-20(26-18)27(2)19(25-16)12-5-4-6-13(22)9-12;/h1,4-6,9,11,14-15,17,29H,7-8,10,23H2,2H3;1H