5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

C36H34F2N6O4 — CID 71621477

IUPAC5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCCN(CC)CCCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OC
InChIInChI=1S/C36H34F2N6O4/c1-4-44(5-2)15-6-16-47-32-18-25-29(19-31(32)46-3)41-21-42-36(25)48-30-12-11-24(17-27(30)38)43-35-33-28(13-14-39-35)40-20-26(34(33)45)22-7-9-23(37)10-8-22/h7-14,17-21H,4-6,15-16H2,1-3H3,(H,39,43)(H,40,45)
InChIKeyDOGHUAAKQKSPCM-UHFFFAOYSA-N
MW652.70 g/mol
LogP7.47
Rot. Bonds13

About 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71621477) has the molecular formula C36H34F2N6O4 and a molecular weight of 652.70 g/mol. Its IUPAC name is 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71621477
Molecular FormulaC36H34F2N6O4
Molecular Weight652.70 g/mol
Exact Mass652.26
IUPAC Name5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCCN(CC)CCCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OC
InChIInChI=1S/C36H34F2N6O4/c1-4-44(5-2)15-6-16-47-32-18-25-29(19-31(32)46-3)41-21-42-36(25)48-30-12-11-24(17-27(30)38)43-35-33-28(13-14-39-35)40-20-26(34(33)45)22-7-9-23(37)10-8-22/h7-14,17-21H,4-6,15-16H2,1-3H3,(H,39,43)(H,40,45)
InChIKeyDOGHUAAKQKSPCM-UHFFFAOYSA-N
XLogP7.47
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71621477) is 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is CCN(CC)CCCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OC.
What is the InChIKey of 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is DOGHUAAKQKSPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N6O4/c1-4-44(5-2)15-6-16-47-32-18-25-29(19-31(32)46-3)41-21-42-36(25)48-30-12-11-24(17-27(30)38)43-35-33-28(13-14-39-35)40-20-26(34(33)45)22-7-9-23(37)10-8-22/h7-14,17-21H,4-6,15-16H2,1-3H3,(H,39,43)(H,40,45).
What are the key properties of 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 652.70 g/mol, XLogP of 7.47, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).