tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate

C27H40FN5O3Si — CID 66821078

IUPACtert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CF)n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)C1
InChIInChI=1S/C27H40FN5O3Si/c1-27(2,3)36-26(34)32-11-7-20(16-32)23(15-28)31-10-8-21(17-31)24-22-9-12-33(25(22)30-18-29-24)19-35-13-14-37(4,5)6/h8-10,12,17-18,20,23H,7,11,13-16,19H2,1-6H3
InChIKeyWQOCRDLXCAWILP-UHFFFAOYSA-N
MW529.73 g/mol
LogP5.98
Rot. Bonds9

About tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 66821078) has the molecular formula C27H40FN5O3Si and a molecular weight of 529.73 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate
PubChem CID66821078
Molecular FormulaC27H40FN5O3Si
Molecular Weight529.73 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CF)n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)C1
InChIInChI=1S/C27H40FN5O3Si/c1-27(2,3)36-26(34)32-11-7-20(16-32)23(15-28)31-10-8-21(17-31)24-22-9-12-33(25(22)30-18-29-24)19-35-13-14-37(4,5)6/h8-10,12,17-18,20,23H,7,11,13-16,19H2,1-6H3
InChIKeyWQOCRDLXCAWILP-UHFFFAOYSA-N
XLogP5.98
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate (CID 66821078) is tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CF)n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)C1.
What is the InChIKey of tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is WQOCRDLXCAWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O3Si/c1-27(2,3)36-26(34)32-11-7-20(16-32)23(15-28)31-10-8-21(17-31)24-22-9-12-33(25(22)30-18-29-24)19-35-13-14-37(4,5)6/h8-10,12,17-18,20,23H,7,11,13-16,19H2,1-6H3.
What are the key properties of tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 529.73 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66821078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).