4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one

C31H22BrF2N5O4 — CID 123730442

IUPAC4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5c(Br)c(C)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H22BrF2N5O4/c1-16-28(32)20-10-11-35-29(27(20)31(40)39(16)19-7-4-17(33)5-8-19)38-18-6-9-24(22(34)12-18)43-30-21-13-25(41-2)26(42-3)14-23(21)36-15-37-30/h4-15H,1-3H3,(H,35,38)
InChIKeyNUCPPEJKUHXBEY-UHFFFAOYSA-N
MW646.45 g/mol
LogP7.23
Rot. Bonds7

About 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one

4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one (PubChem CID 123730442) has the molecular formula C31H22BrF2N5O4 and a molecular weight of 646.45 g/mol. Its IUPAC name is 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
PubChem CID123730442
Molecular FormulaC31H22BrF2N5O4
Molecular Weight646.45 g/mol
Exact Mass645.08
IUPAC Name4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5c(Br)c(C)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H22BrF2N5O4/c1-16-28(32)20-10-11-35-29(27(20)31(40)39(16)19-7-4-17(33)5-8-19)38-18-6-9-24(22(34)12-18)43-30-21-13-25(41-2)26(42-3)14-23(21)36-15-37-30/h4-15H,1-3H3,(H,35,38)
InChIKeyNUCPPEJKUHXBEY-UHFFFAOYSA-N
XLogP7.23
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.45
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one
CID 71511130
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
CID 162670001
ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen
CID 144548544
8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510708
8-[4-(5,6-diaminopyrimidin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 71510986
5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621792
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71620996
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
CID 137166843
5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol
CID 137060525
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 90452671
[2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
CID 121331894
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methyl-6-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 146432134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one?
The IUPAC name of 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one (CID 123730442) is 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one?
The canonical SMILES for 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5c(Br)c(C)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC.
What is the InChIKey of 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one?
The InChIKey is NUCPPEJKUHXBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrF2N5O4/c1-16-28(32)20-10-11-35-29(27(20)31(40)39(16)19-7-4-17(33)5-8-19)38-18-6-9-24(22(34)12-18)43-30-21-13-25(41-2)26(42-3)14-23(21)36-15-37-30/h4-15H,1-3H3,(H,35,38).
What are the key properties of 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one?
4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one has a molecular weight of 646.45 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one is sourced from PubChem (CID 123730442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).