7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one

C36H28F4N6O5 — CID 158468661

IUPAC7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(CC(=O)c4cn(-c5ccc(F)cc5F)c5nc(N6CCC(N)C6)c(F)cc5c4=O)cc3F)c2cc1OC
InChIInChI=1S/C36H28F4N6O5/c1-49-31-13-21-27(14-32(31)50-2)42-17-43-36(21)51-30-6-3-18(9-25(30)39)10-29(47)23-16-46(28-5-4-19(37)11-24(28)38)34-22(33(23)48)12-26(40)35(44-34)45-8-7-20(41)15-45/h3-6,9,11-14,16-17,20H,7-8,10,15,41H2,1-2H3
InChIKeyHGBOSGJGSOJLQL-UHFFFAOYSA-N
MW700.65 g/mol
LogP5.66
Rot. Bonds9

About 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one

7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one (PubChem CID 158468661) has the molecular formula C36H28F4N6O5 and a molecular weight of 700.65 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one
PubChem CID158468661
Molecular FormulaC36H28F4N6O5
Molecular Weight700.65 g/mol
Exact Mass700.21
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(CC(=O)c4cn(-c5ccc(F)cc5F)c5nc(N6CCC(N)C6)c(F)cc5c4=O)cc3F)c2cc1OC
InChIInChI=1S/C36H28F4N6O5/c1-49-31-13-21-27(14-32(31)50-2)42-17-43-36(21)51-30-6-3-18(9-25(30)39)10-29(47)23-16-46(28-5-4-19(37)11-24(28)38)34-22(33(23)48)12-26(40)35(44-34)45-8-7-20(41)15-45/h3-6,9,11-14,16-17,20H,7-8,10,15,41H2,1-2H3
InChIKeyHGBOSGJGSOJLQL-UHFFFAOYSA-N
XLogP5.66
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.65
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one (CID 158468661) is 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one is COc1cc2ncnc(Oc3ccc(CC(=O)c4cn(-c5ccc(F)cc5F)c5nc(N6CCC(N)C6)c(F)cc5c4=O)cc3F)c2cc1OC.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one?
The InChIKey is HGBOSGJGSOJLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F4N6O5/c1-49-31-13-21-27(14-32(31)50-2)42-17-43-36(21)51-30-6-3-18(9-25(30)39)10-29(47)23-16-46(28-5-4-19(37)11-24(28)38)34-22(33(23)48)12-26(40)35(44-34)45-8-7-20(41)15-45/h3-6,9,11-14,16-17,20H,7-8,10,15,41H2,1-2H3.
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one?
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one has a molecular weight of 700.65 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one is sourced from PubChem (CID 158468661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).