XL-647
- Iupac Name：7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
- CAS No.: 781613-23-8
- Molecular Weight：491.3853032
- Modify Date.: 2022-11-21 04:44
1. Names and Identifiers
- 1.1 Name
- XL-647
- 1.2 Synonyms
4-Quinazolinamine, N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-[[(3aR,6aS)-octahydro-2-methylcyclopenta[c]pyrrol-5-yl]methoxy]- EXEL-7647 KD-019 KD-020 N-(3,4-dichloro-2-fluorophenyl)-6-Methoxy-7-(((3aR,6aS)-2-Methyloctahydrocyclopenta[c]pyrrol-5-yl)Methoxy)quinazolin-4-aMine N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-[[(3aalpha,5beta,6aalpha)-octahydro-2-methylcyclopenta[c]pyrrol-5-yl]methoxy]-4-quinazolinamine N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-{[(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy}-4-quinazolinamine N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-{[(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy}quinazolin-4-amine N-(3,4-dichloro-2-fluorophenyl)-7-({[(3aR,5r,6aS)-2-methyloctahydrocyclopenta-[c]pyrrol-5-yl]methyl}oxy)-6-(methyloxy)quinazolin-4-amine N-(3,4-dichloro-2-fluorophenyl)-7-({[(3aR,5s,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methyl}oxy)-6-(methyloxy)quinazolin-4-amine Rel-N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-2-methyloctahydrocyclopenta[c]pyrrol-5-yl)methoxy)quinazolin-4-amine Tesevatinib Tesevatinib(XL647) UNII F6XM2TN5A1 XL 647
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- 1.3 CAS No.
- 781613-23-8
- 1.4 CID
- 10458325
- 1.5 Molecular Formula
- C24H25Cl2FN4O2 (isomer)
- 1.6 Inchi
- InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
- 1.7 InChIkey
- HVXKQKFEHMGHSL-GOOCMWNKSA-N
- 1.8 Canonical Smiles
- CN1CC2CC(CC2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC
- 1.9 Isomers Smiles
- CN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC
2. Properties
- 2.1 Density
- 1.356
- 2.1 Boiling point
- 567.9±50.0 °C(Predicted)
- 2.1 Refractive index
- 1.633
- 2.1 Flash Point
- 297.3±30.1 °C
- 2.1 Precise Quality
- 490.133850
- 2.1 PSA
- 59.51000
- 2.1 logP
- 5.98
- 2.1 pKa
- 10.16±0.40(Predicted)
3. Other Information
- 3.0 Uses
- XL 647 is a potent and selective EGFR phosphorylation inhibitor and may be used in the treatment of patients suffering from lung cancer. Orally available, multi-target tyrosine kinase inhibitor.
4. Computational chemical data
- Molecular Weight: 491.3853032g/mol
- Molecular Formula: C24H25Cl2FN4O2
- Compound Is Canonicalized: True
- XLogP3-AA: 5.8
- Exact Mass: 490.1338596
- Monoisotopic Mass: 490.1338596
- Complexity: 652
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 59.5
- Heavy Atom Count: 33
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB7sQAGAAAAAAAAAAAAAAAAAeIAAAA8YIAAAAAWAACx9AAAHwIQAAAADQ7hni439vfIFACgAyZjZACCiCkxJ6AJ2mA+7piNLuLF+tuGPCru0BvK6Cew0BMOoEBBAgICQARAgIIEBASACQAACAAAAA==
5. Recommended Suppliers
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- Products:APIs,APIs for Veterinary,Inhibitor,GMP Products,Natural Compounds,Custom Synthesis,Chiral Synthesis and Resolution,Bioconjugation,PEGylation Reagents
- Tel:1-631-4854226
- Email:account@bocsci.com
XL-647
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2023/06/30
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- Tel:021-51320180 021-51320373
XL-647
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2019/02/25
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XL-647
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2019/02/24
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XL 647
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2019/04/01
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XL647
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2019/02/25
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6. Realated Product Infomation
1YR
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