tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate

C21H21BrClFN4O3 — CID 164903789

IUPACtert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(-c4ccoc4)cc23)CC1
InChIInChI=1S/C21H21BrClFN4O3/c1-21(2,3)31-20(29)28-7-5-27(6-8-28)18-14-10-13(12-4-9-30-11-12)15(22)16(24)17(14)25-19(23)26-18/h4,9-11H,5-8H2,1-3H3
InChIKeySZWIPNTTZVYJMI-UHFFFAOYSA-N
MW511.78 g/mol
LogP5.50
Rot. Bonds2

About tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 164903789) has the molecular formula C21H21BrClFN4O3 and a molecular weight of 511.78 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID164903789
Molecular FormulaC21H21BrClFN4O3
Molecular Weight511.78 g/mol
Exact Mass510.05
IUPAC Nametert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(-c4ccoc4)cc23)CC1
InChIInChI=1S/C21H21BrClFN4O3/c1-21(2,3)31-20(29)28-7-5-27(6-8-28)18-14-10-13(12-4-9-30-11-12)15(22)16(24)17(14)25-19(23)26-18/h4,9-11H,5-8H2,1-3H3
InChIKeySZWIPNTTZVYJMI-UHFFFAOYSA-N
XLogP5.50
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 156507503
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 171422996
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171453942
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 164903789) is tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(-c4ccoc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is SZWIPNTTZVYJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClFN4O3/c1-21(2,3)31-20(29)28-7-5-27(6-8-28)18-14-10-13(12-4-9-30-11-12)15(22)16(24)17(14)25-19(23)26-18/h4,9-11H,5-8H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 511.78 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164903789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).