3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide

C29H29BrFN5O3 — CID 166515229

IUPAC3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Br)c4)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H29BrFN5O3/c1-36-10-8-18(9-11-36)16-39-27-15-25-22(14-26(27)38-2)28(33-17-32-25)35-24-7-6-21(13-23(24)31)34-29(37)19-4-3-5-20(30)12-19/h3-7,12-15,17-18H,8-11,16H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyVDZKGVYMHWGLMN-UHFFFAOYSA-N
MW594.49 g/mol
LogP6.26
Rot. Bonds8

About 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide

3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 166515229) has the molecular formula C29H29BrFN5O3 and a molecular weight of 594.49 g/mol. Its IUPAC name is 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
PubChem CID166515229
Molecular FormulaC29H29BrFN5O3
Molecular Weight594.49 g/mol
Exact Mass593.14
IUPAC Name3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Br)c4)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H29BrFN5O3/c1-36-10-8-18(9-11-36)16-39-27-15-25-22(14-26(27)38-2)28(33-17-32-25)35-24-7-6-21(13-23(24)31)34-29(37)19-4-3-5-20(30)12-19/h3-7,12-15,17-18H,8-11,16H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyVDZKGVYMHWGLMN-UHFFFAOYSA-N
XLogP6.26
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.49
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

Vandetanib
CID 3081361
4-(3-Bromoanilino)-6,7-diethoxyquinazoline
CID 2857
N-Desmethyl vandetanib
CID 5329048
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-{[(3R)-1-methylpiperidin-3-yl]methoxy}quinazolin-4-amine
CID 5329056
N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412
N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine
CID 5328221
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329046
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329051

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide (CID 166515229) is 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4cccc(Br)c4)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is VDZKGVYMHWGLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN5O3/c1-36-10-8-18(9-11-36)16-39-27-15-25-22(14-26(27)38-2)28(33-17-32-25)35-24-7-6-21(13-23(24)31)34-29(37)19-4-3-5-20(30)12-19/h3-7,12-15,17-18H,8-11,16H2,1-2H3,(H,34,37)(H,32,33,35).
What are the key properties of 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 594.49 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 166515229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).