2-chloranyl-4-[[8-fluoranyl-2-(1-oxidanylpentan-3-ylamino)-9-propan-2-yl-purin-6-yl]amino]benzoic acid

Systemtic Name: 2-chloranyl-4-[[8-fluoranyl-2-(1-oxidanylpentan-3-ylamino)-9-propan-2-yl-purin-6-yl]amino]benzoic acid Openeye Name: 2-chloro-4-[[2-[(1-ethyl-3-hydroxy-propyl)amino]-8-fluoro-9-isopropyl-purin-6-yl]amino]benzoic acid CAS Name: 2-chloro-4-[[8-fluoro-2-(1-hydroxypentan-3-ylamino)-9-propan-2-yl-6-purinyl]amino]benzoic acid IUPAC Name: 2-chloro-4-[[8-fluoro-2-(1-hydroxypentan-3-ylamino)-9-propan-2-ylpurin-6-yl]amino]benzoic acid Traditional Name: 2-chloro-4-[[2-[(1-ethyl-3-hydroxy-propyl)amino]-8-fluoro-9-isopropyl-purin-6-yl]amino]benzoic acid Formula: C20H24ClFN6O3 MolecularWeight: 450.894363

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl)N=C(N2C(C)C)F

Isomeric SMILES

CCC(CCO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl)N=C(N2C(C)C)F

InChI

InChI=1S/C20H24ClFN6O3/c1-4-11(7-8-29)24-20-26-16(15-17(27-20)28(10(2)3)19(22)25-15)23-12-5-6-13(18(30)31)14(21)9-12/h5-6,9-11,29H,4,7-8H2,1-3H3,(H,30,31)(H2,23,24,26,27)