tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate

C28H33FN4O2Si — CID 166538835

IUPACtert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc3ncnc(Nc4cccc(C#C[Si](C)(C)C)c4F)c3c2)C1
InChIInChI=1S/C28H33FN4O2Si/c1-28(2,3)35-27(34)33-14-12-21(17-33)20-10-11-23-22(16-20)26(31-18-30-23)32-24-9-7-8-19(25(24)29)13-15-36(4,5)6/h7-11,16,18,21H,12,14,17H2,1-6H3,(H,30,31,32)/t21-/m0/s1
InChIKeyABMIWSGWLFXIBE-NRFANRHFSA-N
MW504.68 g/mol
LogP6.47
Rot. Bonds3

About tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 166538835) has the molecular formula C28H33FN4O2Si and a molecular weight of 504.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate
PubChem CID166538835
Molecular FormulaC28H33FN4O2Si
Molecular Weight504.68 g/mol
Exact Mass504.24
IUPAC Nametert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc3ncnc(Nc4cccc(C#C[Si](C)(C)C)c4F)c3c2)C1
InChIInChI=1S/C28H33FN4O2Si/c1-28(2,3)35-27(34)33-14-12-21(17-33)20-10-11-23-22(16-20)26(31-18-30-23)32-24-9-7-8-19(25(24)29)13-15-36(4,5)6/h7-11,16,18,21H,12,14,17H2,1-6H3,(H,30,31,32)/t21-/m0/s1
InChIKeyABMIWSGWLFXIBE-NRFANRHFSA-N
XLogP6.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
CID 170672739
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763
tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 166539099
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
CID 166540162
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate (CID 166538835) is tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc3ncnc(Nc4cccc(C#C[Si](C)(C)C)c4F)c3c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is ABMIWSGWLFXIBE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33FN4O2Si/c1-28(2,3)35-27(34)33-14-12-21(17-33)20-10-11-23-22(16-20)26(31-18-30-23)32-24-9-7-8-19(25(24)29)13-15-36(4,5)6/h7-11,16,18,21H,12,14,17H2,1-6H3,(H,30,31,32)/t21-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 504.68 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166538835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).