tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C32H53N5O4SSi2 — CID 59427814

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1
InChIInChI=1S/C32H53N5O4SSi2/c1-32(2,3)41-31(38)35-16-10-12-25(22-35)29-28(26-13-11-19-42-26)30(37-27(34-29)14-15-33-37)36(23-39-17-20-43(4,5)6)24-40-18-21-44(7,8)9/h11,13-15,19,25H,10,12,16-18,20-24H2,1-9H3
InChIKeyKKQJYNHKCLEYAH-UHFFFAOYSA-N
MW660.05 g/mol
LogP8.00
Rot. Bonds13

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 59427814) has the molecular formula C32H53N5O4SSi2 and a molecular weight of 660.05 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID59427814
Molecular FormulaC32H53N5O4SSi2
Molecular Weight660.05 g/mol
Exact Mass659.34
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1
InChIInChI=1S/C32H53N5O4SSi2/c1-32(2,3)41-31(38)35-16-10-12-25(22-35)29-28(26-13-11-19-42-26)30(37-27(34-29)14-15-33-37)36(23-39-17-20-43(4,5)6)24-40-18-21-44(7,8)9/h11,13-15,19,25H,10,12,16-18,20-24H2,1-9H3
InChIKeyKKQJYNHKCLEYAH-UHFFFAOYSA-N
XLogP8.00
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.05
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 59427814) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is KKQJYNHKCLEYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N5O4SSi2/c1-32(2,3)41-31(38)35-16-10-12-25(22-35)29-28(26-13-11-19-42-26)30(37-27(34-29)14-15-33-37)36(23-39-17-20-43(4,5)6)24-40-18-21-44(7,8)9/h11,13-15,19,25H,10,12,16-18,20-24H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 660.05 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59427814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).