The Plinabulin, with the CAS registry number 714272-27-2, has the systematic name and IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylidene)piperazine-2,5-dione. And the molecular formula of the chemical is C₁₉H₂₀N₄O₂.

The characteristics of Plinabulin are as followings: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 86.88 Å²; (7)Index of Refraction: 1.657; (8)Molar Refractivity: 97.602 cm³; (9)Molar Volume: 265.319 cm³; (10)Polarizability: 38.692×10^-24cm³; (11)Surface Tension: 58.786 dyne/cm; (12)Density: 1.268 g/cm³; (13)Flash Point: 395.498 °C; (14)Enthalpy of Vaporization: 106.605 kJ/mol; (15)Boiling Point: 730.345 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C3/C(=C/c1ncnc1C(C)(C)C)NC(=O)C(=C\c2ccccc2)\N3
(2)InChI: InChI=1/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
(3)InChIKey: UNRCMCRRFYFGFX-TYPNBTCFBU