5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

C34H29F2N5O6 — CID 71621792

IUPAC5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCOC
InChIInChI=1S/C34H29F2N5O6/c1-43-11-13-45-29-16-23-27(17-30(29)46-14-12-44-2)39-19-40-34(23)47-28-8-7-22(15-25(28)36)41-33-31-26(9-10-37-33)38-18-24(32(31)42)20-3-5-21(35)6-4-20/h3-10,15-19H,11-14H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyLFEDLHADEYEZAN-UHFFFAOYSA-N
MW641.63 g/mol
LogP6.40
Rot. Bonds13

About 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71621792) has the molecular formula C34H29F2N5O6 and a molecular weight of 641.63 g/mol. Its IUPAC name is 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71621792
Molecular FormulaC34H29F2N5O6
Molecular Weight641.63 g/mol
Exact Mass641.21
IUPAC Name5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCOC
InChIInChI=1S/C34H29F2N5O6/c1-43-11-13-45-29-16-23-27(17-30(29)46-14-12-44-2)39-19-40-34(23)47-28-8-7-22(15-25(28)36)41-33-31-26(9-10-37-33)38-18-24(32(31)42)20-3-5-21(35)6-4-20/h3-10,15-19H,11-14H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyLFEDLHADEYEZAN-UHFFFAOYSA-N
XLogP6.40
TPSA129.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 56.40
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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Related Compounds

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-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510708
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 155545590
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71620996
5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 172636596
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]-2-methylpropanamide
CID 155533175
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
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-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
CID 137166843
8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one
CID 71511130
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
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluorophenyl]acetic acid
CID 66907480

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71621792) is 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCOC.
What is the InChIKey of 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is LFEDLHADEYEZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O6/c1-43-11-13-45-29-16-23-27(17-30(29)46-14-12-44-2)39-19-40-34(23)47-28-8-7-22(15-25(28)36)41-33-31-26(9-10-37-33)38-18-24(32(31)42)20-3-5-21(35)6-4-20/h3-10,15-19H,11-14H2,1-2H3,(H,37,41)(H,38,42).
What are the key properties of 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 641.63 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).