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338992-12-4 molecular structure
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N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine

ChemBase ID: 165827
Molecular Formular: C21H22BrFN4O2
Molecular Mass: 461.3273832
Monoisotopic Mass: 460.09101618
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)ncnc2Nc1c(cc(cc1)Br)F)OC)OCC1CCNCC1
Canonical SMILES:
COc1cc2c(ncnc2cc1OCC1CCNCC1)Nc1ccc(cc1F)Br
InChI:
InChI=1S/C21H22BrFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)
InChIKey:
HTCPERSEGREUFC-UHFFFAOYSA-N

Cite this record

CBID:165827 http://www.chembase.cn/molecule-165827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
IUPAC Traditional name
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
Synonyms
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 Vandetanib
CAS Number
338992-12-4
PubChem SID
162259960
PubChem CID
5329048

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D231355 external link Add to cart
PubChem 5329048 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 5329048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.79959  H Acceptors
H Donor LogD (pH = 5.5) 0.8889769 
LogD (pH = 7.4) 1.3887471  Log P 4.159917 
Molar Refractivity 113.3402 cm3 Polarizability 44.221825 Å3
Polar Surface Area 68.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D231355 external link
A major metabolite of Vandetanib (V097100).

REFERENCES

REFERENCES

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  • • Gustafson, D.L. et al.: J. Pharmacol. Exp. Therap., 318, 872 (2006)
  • • Weil, A. et al.: Clin. Pharmakin., 49, 607 (2006)
  • • Stephen, R. et al.: J. Med. Chem., 45, 1300 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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