[1-[9-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamic acid

Systemtic Name: [1-[9-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamic acid Openeye Name: [1-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purine-6-carbonyl]-3-methyl-butyl]carbamic acid CAS Name: [1-[9-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenyl]-6-purinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid IUPAC Name: [1-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid Traditional Name: [1-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purine-6-carbonyl]-3-methyl-butyl]carbamic acid Formula: C26H23ClF3N7O4 MolecularWeight: 589.95353

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)C1=C2C(=NC=N1)N(C=N2)C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F)NC(=O)O

Isomeric SMILES

CC(C)CC(C(=O)C1=C2C(=NC=N1)N(C=N2)C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F)NC(=O)O

InChI

InChI=1S/C26H23ClF3N7O4/c1-13(2)9-19(36-25(40)41)22(38)20-21-23(32-11-31-20)37(12-33-21)16-6-3-14(4-7-16)34-24(39)35-15-5-8-18(27)17(10-15)26(28,29)30/h3-8,10-13,19,36H,9H2,1-2H3,(H,40,41)(H2,34,35,39)