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

C36H32F2N6O5 — CID 137060525

IUPAC5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(F)cc6)c(O)c45)cc3F)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H32F2N6O5/c1-46-31-19-29-25(18-32(31)48-14-2-11-44-12-15-47-16-13-44)36(42-21-41-29)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)
InChIKeyLCKSLCUQDDPKQN-UHFFFAOYSA-N
MW666.69 g/mol
LogP6.87
Rot. Bonds11

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

5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol (PubChem CID 137060525) has the molecular formula C36H32F2N6O5 and a molecular weight of 666.69 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol.

Molecular Properties

Compound Name5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol
PubChem CID137060525
Molecular FormulaC36H32F2N6O5
Molecular Weight666.69 g/mol
Exact Mass666.24
IUPAC Name5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(F)cc6)c(O)c45)cc3F)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H32F2N6O5/c1-46-31-19-29-25(18-32(31)48-14-2-11-44-12-15-47-16-13-44)36(42-21-41-29)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)
InChIKeyLCKSLCUQDDPKQN-UHFFFAOYSA-N
XLogP6.87
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
CID 137166843
ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen
CID 144548544
N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71614729
5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621792
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(4-chloro-3-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 169437574
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
CID 162670001
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 141309114

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol?
The IUPAC name of 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol (CID 137060525) is 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol.
What is the SMILES notation for 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol?
The canonical SMILES for 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol is COc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(F)cc6)c(O)c45)cc3F)c2cc1OCCCN1CCOCC1.
What is the InChIKey of 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol?
The InChIKey is LCKSLCUQDDPKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O5/c1-46-31-19-29-25(18-32(31)48-14-2-11-44-12-15-47-16-13-44)36(42-21-41-29)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-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol?
5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol has a molecular weight of 666.69 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol is sourced from PubChem (CID 137060525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).