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

C29H29BrFN5O3 — CID 166515189

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

4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 166515189) has the molecular formula C29H29BrFN5O3 and a molecular weight of 594.49 g/mol. Its IUPAC name is 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
• PubChem CID: 166515189
• Molecular Formula: C29H29BrFN5O3
• Molecular Weight: 594.49 g/mol
• Exact Mass: 593.14
• IUPAC Name: 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
• SMILES: COc1cc2c(Nc3ccc(NC(=O)c4ccc(Br)cc4)cc3F)ncnc2cc1OCC1CCN(C)CC1
• InChI: InChI=1S/C29H29BrFN5O3/c1-36-11-9-18(10-12-36)16-39-27-15-25-22(14-26(27)38-2)28(33-17-32-25)35-24-8-7-21(13-23(24)31)34-29(37)19-3-5-20(30)6-4-19/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,34,37)(H,32,33,35)
• InChIKey: SOISEYKNPPOWPL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?

The IUPAC name of 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide (CID 166515189) is 4-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 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4ccc(Br)cc4)cc3F)ncnc2cc1OCC1CCN(C)CC1.

What is the InChIKey of 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?

The InChIKey is SOISEYKNPPOWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN5O3/c1-36-11-9-18(10-12-36)16-39-27-15-25-22(14-26(27)38-2)28(33-17-32-25)35-24-8-7-21(13-23(24)31)34-29(37)19-3-5-20(30)6-4-19/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,34,37)(H,32,33,35).

What are the key properties of 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?

4-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 4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 166515189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).