4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

C21H28BrClFN5O2 — CID 122601986

IUPAC4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C)CCc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C21H28BrClFN5O2/c1-21(2,3)14-11-28(8-9-29(14)20(30)31)19-12-10-13(23)16(22)17(24)18(12)25-15(26-19)6-7-27(4)5/h10,14H,6-9,11H2,1-5H3,(H,30,31)
InChIKeyYJXHFMICZWEXPY-UHFFFAOYSA-N
MW516.84 g/mol
LogP4.50
Rot. Bonds4

About 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 122601986) has the molecular formula C21H28BrClFN5O2 and a molecular weight of 516.84 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID122601986
Molecular FormulaC21H28BrClFN5O2
Molecular Weight516.84 g/mol
Exact Mass515.11
IUPAC Name4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C)CCc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C21H28BrClFN5O2/c1-21(2,3)14-11-28(8-9-29(14)20(30)31)19-12-10-13(23)16(22)17(24)18(12)25-15(26-19)6-7-27(4)5/h10,14H,6-9,11H2,1-5H3,(H,30,31)
InChIKeyYJXHFMICZWEXPY-UHFFFAOYSA-N
XLogP4.50
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
4-(7-Bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010162
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (CID 122601986) is 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is CN(C)CCc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is YJXHFMICZWEXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClFN5O2/c1-21(2,3)14-11-28(8-9-29(14)20(30)31)19-12-10-13(23)16(22)17(24)18(12)25-15(26-19)6-7-27(4)5/h10,14H,6-9,11H2,1-5H3,(H,30,31).
What are the key properties of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 516.84 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122601986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).