N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide

C22H13BrF3N5O2 — CID 141449305

IUPACN-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide
SMILESO=C(NC(=O)c1ccc(F)cc1F)Nc1ccc2c(Nc3ccc(Br)cc3F)ncnc2c1
InChIInChI=1S/C22H13BrF3N5O2/c23-11-1-6-18(17(26)7-11)30-20-15-5-3-13(9-19(15)27-10-28-20)29-22(33)31-21(32)14-4-2-12(24)8-16(14)25/h1-10H,(H,27,28,30)(H2,29,31,32,33)
InChIKeyQEMVWPLTRGQRQI-UHFFFAOYSA-N
MW516.28 g/mol
LogP5.52
Rot. Bonds4

About N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide

N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide (PubChem CID 141449305) has the molecular formula C22H13BrF3N5O2 and a molecular weight of 516.28 g/mol. Its IUPAC name is N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide
PubChem CID141449305
Molecular FormulaC22H13BrF3N5O2
Molecular Weight516.28 g/mol
Exact Mass515.02
IUPAC NameN-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide
SMILESO=C(NC(=O)c1ccc(F)cc1F)Nc1ccc2c(Nc3ccc(Br)cc3F)ncnc2c1
InChIInChI=1S/C22H13BrF3N5O2/c23-11-1-6-18(17(26)7-11)30-20-15-5-3-13(9-19(15)27-10-28-20)29-22(33)31-21(32)14-4-2-12(24)8-16(14)25/h1-10H,(H,27,28,30)(H2,29,31,32,33)
InChIKeyQEMVWPLTRGQRQI-UHFFFAOYSA-N
XLogP5.52
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.28
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,4-difluoroanilino)quinazolin-7-yl]carbamoyl]benzamide
CID 141449324
4-(4-bromo-2-fluoroanilino)quinazolin-7-ol
CID 136619749
N-[[4-(2,3-dimethylanilino)quinazolin-7-yl]carbamoyl]-2,6-difluorobenzamide
CID 141449370
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
4-bromo-2-fluoro-N-[(3-iodophenyl)carbamoyl]benzamide
CID 168875364
4-bromo-2-fluoro-N-quinoxalin-6-ylbenzamide
CID 60811844
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
6-N-(4-bromo-2-fluorophenyl)-4-N-(2,5-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152923
2,4-difluoro-N-(4-morpholin-4-ylquinazolin-7-yl)benzamide
CID 53137509
4-bromo-2-[(2,4-difluorobenzoyl)amino]benzoic acid
CID 60917051
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide?
The IUPAC name of N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide (CID 141449305) is N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide is O=C(NC(=O)c1ccc(F)cc1F)Nc1ccc2c(Nc3ccc(Br)cc3F)ncnc2c1.
What is the InChIKey of N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide?
The InChIKey is QEMVWPLTRGQRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF3N5O2/c23-11-1-6-18(17(26)7-11)30-20-15-5-3-13(9-19(15)27-10-28-20)29-22(33)31-21(32)14-4-2-12(24)8-16(14)25/h1-10H,(H,27,28,30)(H2,29,31,32,33).
What are the key properties of N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide?
N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide has a molecular weight of 516.28 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]carbamoyl]-2,4-difluorobenzamide is sourced from PubChem (CID 141449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).