tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C28H39N5O5Si — CID 140694691

IUPACtert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3C#C[Si](C)(C)C)n2CCOC2CCCCO2)C1=O
InChIInChI=1S/C28H39N5O5Si/c1-28(2,3)38-27(35)33-12-10-21-20(25(33)34)17-22(32(21)13-15-37-23-9-7-8-14-36-23)24-19(11-16-39(4,5)6)18-30-26(29)31-24/h17-18,23H,7-10,12-15H2,1-6H3,(H2,29,30,31)
InChIKeyOUXQVCBGSLTKDY-UHFFFAOYSA-N
MW553.74 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 140694691) has the molecular formula C28H39N5O5Si and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID140694691
Molecular FormulaC28H39N5O5Si
Molecular Weight553.74 g/mol
Exact Mass553.27
IUPAC Nametert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3C#C[Si](C)(C)C)n2CCOC2CCCCO2)C1=O
InChIInChI=1S/C28H39N5O5Si/c1-28(2,3)38-27(35)33-12-10-21-20(25(33)34)17-22(32(21)13-15-37-23-9-7-8-14-36-23)24-19(11-16-39(4,5)6)18-30-26(29)31-24/h17-18,23H,7-10,12-15H2,1-6H3,(H2,29,30,31)
InChIKeyOUXQVCBGSLTKDY-UHFFFAOYSA-N
XLogP4.23
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.74
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 140694691) is tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3C#C[Si](C)(C)C)n2CCOC2CCCCO2)C1=O.
What is the InChIKey of tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is OUXQVCBGSLTKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5Si/c1-28(2,3)38-27(35)33-12-10-21-20(25(33)34)17-22(32(21)13-15-37-23-9-7-8-14-36-23)24-19(11-16-39(4,5)6)18-30-26(29)31-24/h17-18,23H,7-10,12-15H2,1-6H3,(H2,29,30,31).
What are the key properties of tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 553.74 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 140694691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).