5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol

C31H24FN5O4 — CID 137101497

IUPAC5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(C)cc6)c(O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H24FN5O4/c1-17-4-6-18(7-5-17)21-15-34-23-10-11-33-30(28(23)29(21)38)37-19-8-9-25(22(32)12-19)41-31-20-13-26(39-2)27(40-3)14-24(20)35-16-36-31/h4-16H,1-3H3,(H,33,37)(H,34,38)
InChIKeyWVZITNHVVJPXCI-UHFFFAOYSA-N
MW549.56 g/mol
LogP6.95
Rot. Bonds7

About 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol (PubChem CID 137101497) 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-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol
PubChem CID137101497
Molecular FormulaC31H24FN5O4
Molecular Weight549.56 g/mol
Exact Mass549.18
IUPAC Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(C)cc6)c(O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H24FN5O4/c1-17-4-6-18(7-5-17)21-15-34-23-10-11-33-30(28(23)29(21)38)37-19-8-9-25(22(32)12-19)41-31-20-13-26(39-2)27(40-3)14-24(20)35-16-36-31/h4-16H,1-3H3,(H,33,37)(H,34,38)
InChIKeyWVZITNHVVJPXCI-UHFFFAOYSA-N
XLogP6.95
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol?
The IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol (CID 137101497) is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol is COc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(C)cc6)c(O)c45)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol?
The InChIKey is WVZITNHVVJPXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O4/c1-17-4-6-18(7-5-17)21-15-34-23-10-11-33-30(28(23)29(21)38)37-19-8-9-25(22(32)12-19)41-31-20-13-26(39-2)27(40-3)14-24(20)35-16-36-31/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-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol?
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol has a molecular weight of 549.56 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-methylphenyl)-1,6-naphthyridin-4-ol is sourced from PubChem (CID 137101497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).