Basic information
- CAS
338992-12-4- Standard SMILES
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCNCC1- InChIKey
HTCPERSEGREUFC-UHFFFAOYSA-N- Molecular formula
- C21H22BrFN4O2
- Average molar mass
- 461.3 g/mol
- Monoisotopic mass
- 460.09101626
Names & identifiers
- Preferred name
- N-Desmethyl vandetanib
- IUPAC
- N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
- English name
- N-DeMethyl Vandetanib
- Molecular formula
- C21H22BrFN4O2
- Molecular weight
- 461.33
Names & synonyms
N-Desmethyl vandetanib338992-12-4N-DesmethylvandetanibN-Desmethyl-ZD6474K4I43R5TNPN-Desmethyl metabolite of vandetanibJ1.720.299EM3825584-(4-Bromo-2-fluoroanilino)-6-methoxy-7-((piperidin-4-yl)methoxy)quinazoline4-Quinazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(4-piperidinylmethoxy)-RefChem:1091714N-Demethyl Vandetanib
Show more names
Demethyl Vandetanib 13C6Vandetanib N-Desmethyl ImpurityN-Demethyl vandetanib trifluoroacetate saltVandetanib Impurity 1 (N-Desmethyl Vandetanib)4-(4-BroMo-2-fluoroanilino)-6-Methoxy-7-[(piperidin-4-yl)Methoxy]quinazolineN-(4-BroMo-2-fluorophenyl)-6-Methoxy-7-(4-piperidinylMethoxy)-4-quinazolinaMine
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amineUNII-K4I43R5TNPN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(piperidin-4-yl)methoxy]quinazolin-4-amine4-Anilinoquinazoline 224-Quinazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(4-piperidinylmethoxy)-; N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-(4-piperidinylmethoxy)-4-quinazolinamine; 4-(4-Bromo-2-fluoroanilino)-6-methoxy-7-[(piperidin-4-yl)methoxy]quinazoline; N-Demethyl VaC21H22BrFN4O2BDBM4675SCHEMBL1612820
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Pale Yellow to Light Yellow
- FDA UNII
- 4 I43R5TNP · K4I43R5TNP
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesA major metabolite of Vandetanib (V097100).
Suppliers20 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海群燊医药科技有限公司15316975816 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+86-13382787392 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
Related reactions
4 records
Compound notes
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