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

C36H32F2N6O5 — CID 71621476

IUPAC5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H32F2N6O5/c1-46-31-18-25-29(19-32(31)48-14-2-11-44-12-15-47-16-13-44)41-21-42-36(25)49-30-8-7-24(17-27(30)38)43-35-33-28(9-10-39-35)40-20-26(34(33)45)22-3-5-23(37)6-4-22/h3-10,17-21H,2,11-16H2,1H3,(H,39,43)(H,40,45)
InChIKeyMRPVSLYDNAEONA-UHFFFAOYSA-N
MW666.69 g/mol
LogP6.46
Rot. Bonds11

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

5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71621476) has the molecular formula C36H32F2N6O5 and a molecular weight of 666.69 g/mol. Its IUPAC name is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71621476
Molecular FormulaC36H32F2N6O5
Molecular Weight666.69 g/mol
Exact Mass666.24
IUPAC Name5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H32F2N6O5/c1-46-31-18-25-29(19-32(31)48-14-2-11-44-12-15-47-16-13-44)41-21-42-36(25)49-30-8-7-24(17-27(30)38)43-35-33-28(9-10-39-35)40-20-26(34(33)45)22-3-5-23(37)6-4-22/h3-10,17-21H,2,11-16H2,1H3,(H,39,43)(H,40,45)
InChIKeyMRPVSLYDNAEONA-UHFFFAOYSA-N
XLogP6.46
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71621476) is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is MRPVSLYDNAEONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O5/c1-46-31-18-25-29(19-32(31)48-14-2-11-44-12-15-47-16-13-44)41-21-42-36(25)49-30-8-7-24(17-27(30)38)43-35-33-28(9-10-39-35)40-20-26(34(33)45)22-3-5-23(37)6-4-22/h3-10,17-21H,2,11-16H2,1H3,(H,39,43)(H,40,45).
What are the key properties of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 666.69 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).