4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

C23H22BrF3N4O2 — CID 118009674

IUPAC4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ncnc3c(F)c(-c4ccc(F)cc4F)c(Br)cc23)CCN1C(=O)O
InChIInChI=1S/C23H22BrF3N4O2/c1-23(2,3)17-10-30(6-7-31(17)22(32)33)21-14-9-15(24)18(19(27)20(14)28-11-29-21)13-5-4-12(25)8-16(13)26/h4-5,8-9,11,17H,6-7,10H2,1-3H3,(H,32,33)
InChIKeyKHEYOJXHMNXWDL-UHFFFAOYSA-N
MW523.35 g/mol
LogP5.69
Rot. Bonds2

About 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 118009674) has the molecular formula C23H22BrF3N4O2 and a molecular weight of 523.35 g/mol. Its IUPAC name is 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID118009674
Molecular FormulaC23H22BrF3N4O2
Molecular Weight523.35 g/mol
Exact Mass522.09
IUPAC Name4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ncnc3c(F)c(-c4ccc(F)cc4F)c(Br)cc23)CCN1C(=O)O
InChIInChI=1S/C23H22BrF3N4O2/c1-23(2,3)17-10-30(6-7-31(17)22(32)33)21-14-9-15(24)18(19(27)20(14)28-11-29-21)13-5-4-12(25)8-16(13)26/h4-5,8-9,11,17H,6-7,10H2,1-3H3,(H,32,33)
InChIKeyKHEYOJXHMNXWDL-UHFFFAOYSA-N
XLogP5.69
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.35
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 118010341
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid
CID 166071289
2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine
CID 174424755
2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid
CID 155229608
4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 137082231
2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010508
2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 144829254
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
2-tert-butyl-4-naphthalen-1-ylpiperazine-1-carboxylic acid
CID 69091830
4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175331628
2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid
CID 176729313

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (CID 118009674) is 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(c2ncnc3c(F)c(-c4ccc(F)cc4F)c(Br)cc23)CCN1C(=O)O.
What is the InChIKey of 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is KHEYOJXHMNXWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O2/c1-23(2,3)17-10-30(6-7-31(17)22(32)33)21-14-9-15(24)18(19(27)20(14)28-11-29-21)13-5-4-12(25)8-16(13)26/h4-5,8-9,11,17H,6-7,10H2,1-3H3,(H,32,33).
What are the key properties of 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 523.35 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-7-(2,4-difluorophenyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 118009674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).