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

C37H34F2N6O4 — CID 71621321

IUPAC5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-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)c2cc1OCCCN1CCCCC1
InChIInChI=1S/C37H34F2N6O4/c1-47-32-20-30-26(19-33(32)48-17-5-16-45-14-3-2-4-15-45)37(43-22-42-30)49-31-11-10-25(18-28(31)39)44-36-34-29(12-13-40-36)41-21-27(35(34)46)23-6-8-24(38)9-7-23/h6-13,18-22H,2-5,14-17H2,1H3,(H,40,44)(H,41,46)
InChIKeyWEHWZYPLPHDXQC-UHFFFAOYSA-N
MW664.71 g/mol
LogP7.61
Rot. Bonds11

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

5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71621321) has the molecular formula C37H34F2N6O4 and a molecular weight of 664.71 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-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-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71621321
Molecular FormulaC37H34F2N6O4
Molecular Weight664.71 g/mol
Exact Mass664.26
IUPAC Name5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-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)c2cc1OCCCN1CCCCC1
InChIInChI=1S/C37H34F2N6O4/c1-47-32-20-30-26(19-33(32)48-17-5-16-45-14-3-2-4-15-45)37(43-22-42-30)49-31-11-10-25(18-28(31)39)44-36-34-29(12-13-40-36)41-21-27(35(34)46)23-6-8-24(38)9-7-23/h6-13,18-22H,2-5,14-17H2,1H3,(H,40,44)(H,41,46)
InChIKeyWEHWZYPLPHDXQC-UHFFFAOYSA-N
XLogP7.61
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-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-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71621321) is 5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-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-piperidin-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-piperidin-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)c2cc1OCCCN1CCCCC1.
What is the InChIKey of 5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is WEHWZYPLPHDXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N6O4/c1-47-32-20-30-26(19-33(32)48-17-5-16-45-14-3-2-4-15-45)37(43-22-42-30)49-31-11-10-25(18-28(31)39)44-36-34-29(12-13-40-36)41-21-27(35(34)46)23-6-8-24(38)9-7-23/h6-13,18-22H,2-5,14-17H2,1H3,(H,40,44)(H,41,46).
What are the key properties of 5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 664.71 g/mol, XLogP of 7.61, 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-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).