Dacomitinib Impurity D
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Basic information
- CAS
869199-67-7- Standard SMILES
CC(C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1- InChIKey
CVPYBKFJICOOOM-UHFFFAOYSA-N- Molecular formula
- C26H29ClFN5O2
- Average molar mass
- 498 g/mol
- Monoisotopic mass
- 497.199381
Names & identifiers
- Preferred name
- Dacomitinib Impurity D
- IUPAC
- (E)-N-[4-(3-chloro-4-fluoroanilino)-7-propan-2-yloxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
- English name
- Dacomitinib Impurity D
- Molecular formula
- C26H29ClFN5O2
- Molecular weight
- 497.99
Names & synonyms
Dacomitinib Impurity D34BGB4ZY5FSCHEMBL24413569869199-67-7(E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-isopropoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enamide2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-(1-methylethoxy)-6-quinazolinyl]-4-(1-piperidinyl)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-(1-methylethoxy)-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide
Database identifiers
- CAS
869199-67-7- PubChem CID
- 11620251
- UNII
- 34BGB4ZY5F
Properties
Computed structural propertiesFilling in
- XLogP
- 5.2
- Topological polar surface area
- 79.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 707
Physicochemical properties
- Boiling point
- 674.8 · 674.8±55.0 °C(Predicted)
- Density
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- pka
- 12.73 · 12.73±0.43(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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