1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one

C24H26F2N4O3 — CID 146246259

IUPAC1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one
SMILESCCC1(CC)CC(=O)N(c2cc3c(Nc4ccc(F)c(OC)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C24H26F2N4O3/c1-5-24(6-2)11-20(31)30(12-24)18-9-14-17(10-19(18)32-3)27-13-28-23(14)29-16-8-7-15(25)22(33-4)21(16)26/h7-10,13H,5-6,11-12H2,1-4H3,(H,27,28,29)
InChIKeyUMKOJCOCRZATNP-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.21
Rot. Bonds7

About 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one

1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one (PubChem CID 146246259) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one
PubChem CID146246259
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one
SMILESCCC1(CC)CC(=O)N(c2cc3c(Nc4ccc(F)c(OC)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C24H26F2N4O3/c1-5-24(6-2)11-20(31)30(12-24)18-9-14-17(10-19(18)32-3)27-13-28-23(14)29-16-8-7-15(25)22(33-4)21(16)26/h7-10,13H,5-6,11-12H2,1-4H3,(H,27,28,29)
InChIKeyUMKOJCOCRZATNP-UHFFFAOYSA-N
XLogP5.21
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 146246283
7-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201617
7-[4-(2-fluoro-3-propylanilino)-7-methoxyquinazolin-6-yl]-2-propyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246201
2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 166969312
tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166539413
(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 166969322
3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 135201395
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-2-one
CID 141440637
3-[4-(2,6-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 135201581
3-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 142392539
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135201558

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one?
The IUPAC name of 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one (CID 146246259) is 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one is CCC1(CC)CC(=O)N(c2cc3c(Nc4ccc(F)c(OC)c4F)ncnc3cc2OC)C1.
What is the InChIKey of 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one?
The InChIKey is UMKOJCOCRZATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-5-24(6-2)11-20(31)30(12-24)18-9-14-17(10-19(18)32-3)27-13-28-23(14)29-16-8-7-15(25)22(33-4)21(16)26/h7-10,13H,5-6,11-12H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one?
1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one has a molecular weight of 456.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one is sourced from PubChem (CID 146246259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).