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

C29H29BrFN5O3 — CID 166515199

IUPAC2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H29BrFN5O3/c1-36-11-9-18(10-12-36)16-39-27-15-25-21(14-26(27)38-2)28(33-17-32-25)35-24-8-7-19(13-23(24)31)34-29(37)20-5-3-4-6-22(20)30/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyAVYHTECXQXFBBT-UHFFFAOYSA-N
MW594.49 g/mol
LogP6.26
Rot. Bonds8

About 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide

2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 166515199) has the molecular formula C29H29BrFN5O3 and a molecular weight of 594.49 g/mol. Its IUPAC name is 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
PubChem CID166515199
Molecular FormulaC29H29BrFN5O3
Molecular Weight594.49 g/mol
Exact Mass593.14
IUPAC Name2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H29BrFN5O3/c1-36-11-9-18(10-12-36)16-39-27-15-25-21(14-26(27)38-2)28(33-17-32-25)35-24-8-7-19(13-23(24)31)34-29(37)20-5-3-4-6-22(20)30/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyAVYHTECXQXFBBT-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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide (CID 166515199) is 2-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 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4ccccc4Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is AVYHTECXQXFBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN5O3/c1-36-11-9-18(10-12-36)16-39-27-15-25-21(14-26(27)38-2)28(33-17-32-25)35-24-8-7-19(13-23(24)31)34-29(37)20-5-3-4-6-22(20)30/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,34,37)(H,32,33,35).
What are the key properties of 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide?
2-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 2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 166515199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).