tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C24H33BrClFN6O2 — CID 135387900

IUPACtert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33BrClFN6O2/c1-13-10-33(23(34)35-24(3,4)5)14(2)9-32(13)21-16-8-17(26)18(25)19(27)20(16)28-22(29-21)31-11-15(12-31)30(6)7/h8,13-15H,9-12H2,1-7H3/t13-,14-/m0/s1
InChIKeyLUUHQHWGUCCHPF-KBPBESRZSA-N
MW571.92 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135387900) has the molecular formula C24H33BrClFN6O2 and a molecular weight of 571.92 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID135387900
Molecular FormulaC24H33BrClFN6O2
Molecular Weight571.92 g/mol
Exact Mass570.15
IUPAC Nametert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33BrClFN6O2/c1-13-10-33(23(34)35-24(3,4)5)14(2)9-32(13)21-16-8-17(26)18(25)19(27)20(16)28-22(29-21)31-11-15(12-31)30(6)7/h8,13-15H,9-12H2,1-7H3/t13-,14-/m0/s1
InChIKeyLUUHQHWGUCCHPF-KBPBESRZSA-N
XLogP4.77
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.92
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-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 (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135387900) is tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is LUUHQHWGUCCHPF-KBPBESRZSA-N. The full InChI is InChI=1S/C24H33BrClFN6O2/c1-13-10-33(23(34)35-24(3,4)5)14(2)9-32(13)21-16-8-17(26)18(25)19(27)20(16)28-22(29-21)31-11-15(12-31)30(6)7/h8,13-15H,9-12H2,1-7H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 571.92 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135387900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).