7,7'-((Piperazine-1,4-diylbis(propane-3,1-diyl))bis(oxy))bis(4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile)
Basic information
- CAS
2095306-26-4- Standard SMILES
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCOc5cc6ncc(C#N)c(Nc7cc(OC)c(Cl)cc7Cl)c6cc5OC)CC4)c(OC)cc23)c(Cl)cc1Cl- InChIKey
QHSOUECDRUMOIB-UHFFFAOYSA-N- Molecular formula
- C46H44Cl4N8O6
- Average molar mass
- 946.7 g/mol
Names & identifiers
- Preferred name
- 7,7'-((Piperazine-1,4-diylbis(propane-3,1-diyl))bis(oxy))bis(4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile)
- IUPAC
- 7-[3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
- English name
- Bosutinib Impurity 38
- Molecular formula
- C46H44Cl4N8O6
- Molecular weight
- 946.7
Names & synonyms
7,7'-((piperazine-1,4-diylbis(propane-3,1-diyl))bis(oxy))bis(4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile)Bosutinib Impurity-VBosutinib Impurity 384-((2,4-Dichloro-5-methoxyphenyl)amino)-7-(3-(dimethylamino)propoxy)-6-methoxyquinoline-3-carbonitrile Dimer7,7''-((Piperazine-1,4-diylbis(propane-3,1-diyl))bis(oxy))bis(4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile)
Database identifiers
- CAS
2095306-26-4
Properties
Computed structural properties
- XLogP
- 10.7
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 18
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,430
Physicochemical properties
- Melting point
- 140 °C · >140°C (dec.)
- Boiling point
- 963 · 963.0±65.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 7.52 · 7.52±0.10(Predicted)
- color
- Pale Yellow to Yellow
Chemistry & industry
Applications
Uses4-((2,4-Dichloro-5-methoxyphenyl)amino)-7-(3-(4-(3-((4-((2,4-dichloro-5-methoxyphenyl)amino)-3-isocyano-6-methoxyquinolin-7-yl)oxy)propyl)piperazin-1-yl)propoxy)-6-methoxyquinoline-3-carbonitrile is a reactant used in the preparation of Bosutinib (B676095).
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…