5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol

C31H21F4N5O4 — CID 137166843

IUPAC5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(C(F)(F)F)cc6)c(O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H21F4N5O4/c1-42-25-12-19-23(13-26(25)43-2)38-15-39-30(19)44-24-8-7-18(11-21(24)32)40-29-27-22(9-10-36-29)37-14-20(28(27)41)16-3-5-17(6-4-16)31(33,34)35/h3-15H,1-2H3,(H,36,40)(H,37,41)
InChIKeyVPODGFPFWWLZGS-UHFFFAOYSA-N
MW603.53 g/mol
LogP7.66
Rot. Bonds7

About 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol (PubChem CID 137166843) has the molecular formula C31H21F4N5O4 and a molecular weight of 603.53 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
PubChem CID137166843
Molecular FormulaC31H21F4N5O4
Molecular Weight603.53 g/mol
Exact Mass603.15
IUPAC Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(C(F)(F)F)cc6)c(O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H21F4N5O4/c1-42-25-12-19-23(13-26(25)43-2)38-15-39-30(19)44-24-8-7-18(11-21(24)32)40-29-27-22(9-10-36-29)37-14-20(28(27)41)16-3-5-17(6-4-16)31(33,34)35/h3-15H,1-2H3,(H,36,40)(H,37,41)
InChIKeyVPODGFPFWWLZGS-UHFFFAOYSA-N
XLogP7.66
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
CID 162670001
8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one
CID 71511130
5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621792
4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 123730442
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71620996
8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510708
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
N-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2,4-difluorophenyl]hydroxylamine
CID 118527987
(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155806889
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 24864876
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol?
The IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol (CID 137166843) is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol is COc1cc2ncnc(Oc3ccc(Nc4nccc5ncc(-c6ccc(C(F)(F)F)cc6)c(O)c45)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol?
The InChIKey is VPODGFPFWWLZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4N5O4/c1-42-25-12-19-23(13-26(25)43-2)38-15-39-30(19)44-24-8-7-18(11-21(24)32)40-29-27-22(9-10-36-29)37-14-20(28(27)41)16-3-5-17(6-4-16)31(33,34)35/h3-15H,1-2H3,(H,36,40)(H,37,41).
What are the key properties of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol?
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol has a molecular weight of 603.53 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol is sourced from PubChem (CID 137166843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).