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

C31H23F2N5O4 — CID 162670001

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

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one (PubChem CID 162670001) has the molecular formula C31H23F2N5O4 and a molecular weight of 567.55 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one.

Molecular Properties

• Compound Name: 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
• PubChem CID: 162670001
• Molecular Formula: C31H23F2N5O4
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.17
• IUPAC Name: 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
• SMILES: COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]c(C)c(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
• InChI: InChI=1S/C31H23F2N5O4/c1-16-27(17-4-6-18(32)7-5-17)29(39)28-22(37-16)10-11-34-30(28)38-19-8-9-24(21(33)12-19)42-31-20-13-25(40-2)26(41-3)14-23(20)35-15-36-31/h4-15H,1-3H3,(H,34,38)(H,37,39)
• InChIKey: BHMWKIPRPJDXFD-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one?

The IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one (CID 162670001) is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one.

What is the SMILES notation for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one?

The canonical SMILES for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]c(C)c(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC.

What is the InChIKey of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one?

The InChIKey is BHMWKIPRPJDXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N5O4/c1-16-27(17-4-6-18(32)7-5-17)29(39)28-22(37-16)10-11-34-30(28)38-19-8-9-24(21(33)12-19)42-31-20-13-25(40-2)26(41-3)14-23(20)35-15-36-31/h4-15H,1-3H3,(H,34,38)(H,37,39).

What are the key properties of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one?

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one has a molecular weight of 567.55 g/mol, XLogP of 6.67, 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-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 162670001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).