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| CAS No.: | 439081-18-2 |
|---|---|
| Name: | Afatinib (BIBW 2992) |
| Molecular Structure: | |
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| Formula: | C24H25ClFN5O3 |
| Molecular Weight: | 485.946 |
| Synonyms: | Tovok;BIBW 2992; |
| EINECS: | 1308068-626-2 |
| Density: | 1.380 g/cm3 |
| Melting Point: | 100 - 102 °C |
| Boiling Point: | 676.917 °C at 760 mmHg |
| Flash Point: | 363.186 °C |
| Appearance: | Off-White Solid |
| PSA: | 88.61000 |
| LogP: | 4.53590 |
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Specification
The IUPAC name of this chemical is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide. With the CAS registry number 439081-18-2, it is also named as BIBW 2992. The other registry number is 915958-11-1. And it is soluble in DMSO. Additionally, this chemical should be stored in the cool and dry place and protected from light.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 3; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 48; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.668; (12)Molar Refractivity: 131.219 cm3; (13)Molar Volume: 351.988 cm3; (14)Polarizability: 52.019×10-24 cm3; (15)Surface Tension: 60.13 dyne/cm; (16)Enthalpy of Vaporization: 99.376 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C; (18)Rotatable Bond Count: 8; (19)Tautomer Count: 6; (20)Exact Mass: 485.162996; (21)MonoIsotopic Mass: 485.162996; (22)Topological Polar Surface Area: 88.6; (23)Heavy Atom Count: 34; (24)Complexity: 702.
Uses of BIBW 2992: It is a candidate drug against non-small cell lung carcinoma, developed by Boehringer Ingelheim. Like lapatinib and neratinib, it is a next generation tyrosine kinase inhibitor (TKI) that irreversibly inhibits human epidermal growth factor receptor 2 (Her2) and epidermal growth factor receptor (EGFR) kinases.
People can use the following data to convert to the molecule structure.
(1)SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
(2)InChI: InChI=1/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+
(3)InChIKey: ULXXDDBFHOBEHA-ONEGZZNKBC
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