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

C23H30BrClFN5O4 — CID 122601914

IUPACtert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C23H30BrClFN5O4/c1-23(2,3)35-22(32)31-6-4-30(5-7-31)20-15-14-16(25)17(24)18(26)19(15)27-21(28-20)34-13-10-29-8-11-33-12-9-29/h14H,4-13H2,1-3H3
InChIKeyCHKMFHKDEOYZEN-UHFFFAOYSA-N
MW574.88 g/mol
LogP3.95
Rot. Bonds5

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

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601914) has the molecular formula C23H30BrClFN5O4 and a molecular weight of 574.88 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601914
Molecular FormulaC23H30BrClFN5O4
Molecular Weight574.88 g/mol
Exact Mass573.12
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C23H30BrClFN5O4/c1-23(2,3)35-22(32)31-6-4-30(5-7-31)20-15-14-16(25)17(24)18(26)19(15)27-21(28-20)34-13-10-29-8-11-33-12-9-29/h14H,4-13H2,1-3H3
InChIKeyCHKMFHKDEOYZEN-UHFFFAOYSA-N
XLogP3.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.88
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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 tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate (CID 122601914) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is CHKMFHKDEOYZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClFN5O4/c1-23(2,3)35-22(32)31-6-4-30(5-7-31)20-15-14-16(25)17(24)18(26)19(15)27-21(28-20)34-13-10-29-8-11-33-12-9-29/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 574.88 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).