tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate

C26H31N5O2Si — CID 58169585

IUPACtert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Nc2nc(-c3ccccc3)ncc2C#C[Si](C)(C)C)cc1C1CC1
InChIInChI=1S/C26H31N5O2Si/c1-26(2,3)33-25(32)31-21(18-12-13-18)16-22(30-31)28-24-20(14-15-34(4,5)6)17-27-23(29-24)19-10-8-7-9-11-19/h7-11,16-18H,12-13H2,1-6H3,(H,27,28,29,30)
InChIKeyXOFLWJZIYLAWFE-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate

tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate (PubChem CID 58169585) has the molecular formula C26H31N5O2Si and a molecular weight of 473.65 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
PubChem CID58169585
Molecular FormulaC26H31N5O2Si
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Nametert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Nc2nc(-c3ccccc3)ncc2C#C[Si](C)(C)C)cc1C1CC1
InChIInChI=1S/C26H31N5O2Si/c1-26(2,3)33-25(32)31-21(18-12-13-18)16-22(30-31)28-24-20(14-15-34(4,5)6)17-27-23(29-24)19-10-8-7-9-11-19/h7-11,16-18H,12-13H2,1-6H3,(H,27,28,29,30)
InChIKeyXOFLWJZIYLAWFE-UHFFFAOYSA-N
XLogP5.97
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate (CID 58169585) is tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(Nc2nc(-c3ccccc3)ncc2C#C[Si](C)(C)C)cc1C1CC1.
What is the InChIKey of tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
The InChIKey is XOFLWJZIYLAWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2Si/c1-26(2,3)33-25(32)31-21(18-12-13-18)16-22(30-31)28-24-20(14-15-34(4,5)6)17-27-23(29-24)19-10-8-7-9-11-19/h7-11,16-18H,12-13H2,1-6H3,(H,27,28,29,30).
What are the key properties of tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate has a molecular weight of 473.65 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 58169585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).