5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one

C31H24FN5O4 — CID 71620996

IUPAC5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6F)c(=O)c45)cc3C)c2cc1OC
InChIInChI=1S/C31H24FN5O4/c1-17-12-18(8-9-25(17)41-31-20-13-26(39-2)27(40-3)14-24(20)35-16-36-31)37-30-28-23(10-11-33-30)34-15-21(29(28)38)19-6-4-5-7-22(19)32/h4-16H,1-3H3,(H,33,37)(H,34,38)
InChIKeyHCWISTQQUVYNKY-UHFFFAOYSA-N
MW549.56 g/mol
LogP6.53
Rot. Bonds7

About 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71620996) has the molecular formula C31H24FN5O4 and a molecular weight of 549.56 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71620996
Molecular FormulaC31H24FN5O4
Molecular Weight549.56 g/mol
Exact Mass549.18
IUPAC Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6F)c(=O)c45)cc3C)c2cc1OC
InChIInChI=1S/C31H24FN5O4/c1-17-12-18(8-9-25(17)41-31-20-13-26(39-2)27(40-3)14-24(20)35-16-36-31)37-30-28-23(10-11-33-30)34-15-21(29(28)38)19-6-4-5-7-22(19)32/h4-16H,1-3H3,(H,33,37)(H,34,38)
InChIKeyHCWISTQQUVYNKY-UHFFFAOYSA-N
XLogP6.53
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
CID 162670001
4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 123730442
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-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
CID 137166843
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510708
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
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]-2-methylpropanamide
CID 155533175
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
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
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71620996) is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6F)c(=O)c45)cc3C)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is HCWISTQQUVYNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O4/c1-17-12-18(8-9-25(17)41-31-20-13-26(39-2)27(40-3)14-24(20)35-16-36-31)37-30-28-23(10-11-33-30)34-15-21(29(28)38)19-6-4-5-7-22(19)32/h4-16H,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 549.56 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71620996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).