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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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).