MLN-8237

The MLN 8237 is an organic compound with the formula C₂₇H₂₀ClFN₄O₄. The systematic name of this chemical is 4-[[9-chloro-7-(2-fluoro-6-methoxy-phenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid. With the CAS registry number 1028486-01-2, it is also named as 4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoic acid.

Physical properties about MLN 8237 are: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.088; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 60.013; (6)ACD/BCF (pH 7.4): 1.863; (7)ACD/KOC (pH 5.5): 259.31; (8)ACD/KOC (pH 7.4): 8.052; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 105.93 Å²; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 135.036 cm³; (15)Molar Volume: 360.907 cm³; (16)Polarizability: 53.533×10^-24cm³; (17)Surface Tension: 51.232 dyne/cm; (18)Density: 1.438 g/cm³; (19)Flash Point: 394.766 °C; (20)Enthalpy of Vaporization: 111.726 kJ/mol; (21)Boiling Point: 729.134 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F
(2)InChI: InChI=1/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
(3)InChIKey: ZLHFILGSQDJULK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
(5)Std. InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N