The X-ray crystal structure of N-(7-{[2-(dimethylamino)ethyl]amino}-1-methyl-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-3,4,5-trimethoxybenzamide, a potential anticancer agent targeting Hsp90, was established. It crystallizes in the triclinic space group P-1 with cell parameters a = 9.3554(4)Å, b = 11.4450(5)Å, c = 11.5629(4)Å, α = 87.140(2), β = 78.8070(19), γ = 69.2119(19), V = 1135.21(8)Å3 and Z = 2. The crystal structure was refined to final values of R1 = 0.0492 and wR2 = 0.1386. An X-ray crystal structure analysis revealed that each molecule features intermolecular N–H···N hydrogen bonds to form dimers.