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

C36H32F2N6O4 — CID 71621320

IUPAC5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCCC1
InChIInChI=1S/C36H32F2N6O4/c1-46-31-19-29-25(18-32(31)47-16-4-15-44-13-2-3-14-44)36(42-21-41-29)48-30-10-9-24(17-27(30)38)43-35-33-28(11-12-39-35)40-20-26(34(33)45)22-5-7-23(37)8-6-22/h5-12,17-21H,2-4,13-16H2,1H3,(H,39,43)(H,40,45)
InChIKeyFDHGNGABRSFZEF-UHFFFAOYSA-N
MW650.69 g/mol
LogP7.22
Rot. Bonds11

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

5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71621320) has the molecular formula C36H32F2N6O4 and a molecular weight of 650.69 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71621320
Molecular FormulaC36H32F2N6O4
Molecular Weight650.69 g/mol
Exact Mass650.25
IUPAC Name5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCCC1
InChIInChI=1S/C36H32F2N6O4/c1-46-31-19-29-25(18-32(31)47-16-4-15-44-13-2-3-14-44)36(42-21-41-29)48-30-10-9-24(17-27(30)38)43-35-33-28(11-12-39-35)40-20-26(34(33)45)22-5-7-23(37)8-6-22/h5-12,17-21H,2-4,13-16H2,1H3,(H,39,43)(H,40,45)
InChIKeyFDHGNGABRSFZEF-UHFFFAOYSA-N
XLogP7.22
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 57.22
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-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71621320) is 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCCC1.
What is the InChIKey of 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is FDHGNGABRSFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O4/c1-46-31-19-29-25(18-32(31)47-16-4-15-44-13-2-3-14-44)36(42-21-41-29)48-30-10-9-24(17-27(30)38)43-35-33-28(11-12-39-35)40-20-26(34(33)45)22-5-7-23(37)8-6-22/h5-12,17-21H,2-4,13-16H2,1H3,(H,39,43)(H,40,45).
What are the key properties of 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 650.69 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).