4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

Systemtic Name: 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid Openeye Name: 4-methyl-2-[[6-morpholino-9-(3-pyridylmethyl)purin-2-yl]amino]thiazole-5-carboxylic acid CAS Name: 4-methyl-2-[[6-(4-morpholinyl)-9-(3-pyridinylmethyl)-2-purinyl]amino]-5-thiazolecarboxylic acid IUPAC Name: 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid Traditional Name: 4-methyl-2-[[6-morpholino-9-(3-pyridylmethyl)purin-2-yl]amino]thiazole-5-carboxylic acid Formula: C20H20N8O3S MolecularWeight: 452.4896

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=N1)NC2=NC3=C(C(=N2)N4CCOCC4)N=CN3CC5=CN=CC=C5)C(=O)O

Isomeric SMILES

CC1=C(SC(=N1)NC2=NC3=C(C(=N2)N4CCOCC4)N=CN3CC5=CN=CC=C5)C(=O)O

InChI

InChI=1S/C20H20N8O3S/c1-12-15(18(29)30)32-20(23-12)26-19-24-16(27-5-7-31-8-6-27)14-17(25-19)28(11-22-14)10-13-3-2-4-21-9-13/h2-4,9,11H,5-8,10H2,1H3,(H,29,30)(H,23,24,25,26)