5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

C32H25F2N5O5 — CID 71621791

IUPAC5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C32H25F2N5O5/c1-41-11-12-43-28-15-25-21(14-27(28)42-2)32(38-17-37-25)44-26-8-7-20(13-23(26)34)39-31-29-24(9-10-35-31)36-16-22(30(29)40)18-3-5-19(33)6-4-18/h3-10,13-17H,11-12H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyLQGYDQKXPSINNO-UHFFFAOYSA-N
MW597.58 g/mol
LogP6.38
Rot. Bonds10

About 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71621791) has the molecular formula C32H25F2N5O5 and a molecular weight of 597.58 g/mol. Its IUPAC name is 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71621791
Molecular FormulaC32H25F2N5O5
Molecular Weight597.58 g/mol
Exact Mass597.18
IUPAC Name5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C32H25F2N5O5/c1-41-11-12-43-28-15-25-21(14-27(28)42-2)32(38-17-37-25)44-26-8-7-20(13-23(26)34)39-31-29-24(9-10-35-31)36-16-22(30(29)40)18-3-5-19(33)6-4-18/h3-10,13-17H,11-12H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyLQGYDQKXPSINNO-UHFFFAOYSA-N
XLogP6.38
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71621791) is 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC.
What is the InChIKey of 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is LQGYDQKXPSINNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O5/c1-41-11-12-43-28-15-25-21(14-27(28)42-2)32(38-17-37-25)44-26-8-7-20(13-23(26)34)39-31-29-24(9-10-35-31)36-16-22(30(29)40)18-3-5-19(33)6-4-18/h3-10,13-17H,11-12H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 597.58 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).