tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate

C23H37N5O4Si — CID 66744546

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCNCC2)nc1C#C[Si](C)(C)C
InChIInChI=1S/C23H37N5O4Si/c1-22(2,3)31-20(29)28(21(30)32-23(4,5)6)19-17(10-15-33(7,8)9)26-18(16-25-19)27-13-11-24-12-14-27/h16,24H,11-14H2,1-9H3
InChIKeyHLEFBANNMRORMF-UHFFFAOYSA-N
MW475.67 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate (PubChem CID 66744546) has the molecular formula C23H37N5O4Si and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate
PubChem CID66744546
Molecular FormulaC23H37N5O4Si
Molecular Weight475.67 g/mol
Exact Mass475.26
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCNCC2)nc1C#C[Si](C)(C)C
InChIInChI=1S/C23H37N5O4Si/c1-22(2,3)31-20(29)28(21(30)32-23(4,5)6)19-17(10-15-33(7,8)9)26-18(16-25-19)27-13-11-24-12-14-27/h16,24H,11-14H2,1-9H3
InChIKeyHLEFBANNMRORMF-UHFFFAOYSA-N
XLogP3.79
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate (CID 66744546) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCNCC2)nc1C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate?
The InChIKey is HLEFBANNMRORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4Si/c1-22(2,3)31-20(29)28(21(30)32-23(4,5)6)19-17(10-15-33(7,8)9)26-18(16-25-19)27-13-11-24-12-14-27/h16,24H,11-14H2,1-9H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 66744546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).