tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C36H57N7O4SSi2 — CID 59427806

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(-c4cccs4)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C36H57N7O4SSi2/c1-36(2,3)47-35(44)41-15-11-13-27(24-41)32-31(30-14-12-18-48-30)34(43-33(39-32)29(22-38-43)28-21-37-40(4)23-28)42(25-45-16-19-49(5,6)7)26-46-17-20-50(8,9)10/h12,14,18,21-23,27H,11,13,15-17,19-20,24-26H2,1-10H3
InChIKeyQQSAPVWVJAYIFK-UHFFFAOYSA-N
MW740.14 g/mol
LogP8.40
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 59427806) has the molecular formula C36H57N7O4SSi2 and a molecular weight of 740.14 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID59427806
Molecular FormulaC36H57N7O4SSi2
Molecular Weight740.14 g/mol
Exact Mass739.37
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(-c4cccs4)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C36H57N7O4SSi2/c1-36(2,3)47-35(44)41-15-11-13-27(24-41)32-31(30-14-12-18-48-30)34(43-33(39-32)29(22-38-43)28-21-37-40(4)23-28)42(25-45-16-19-49(5,6)7)26-46-17-20-50(8,9)10/h12,14,18,21-23,27H,11,13,15-17,19-20,24-26H2,1-10H3
InChIKeyQQSAPVWVJAYIFK-UHFFFAOYSA-N
XLogP8.40
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.14
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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]-3-(1-methylpyrazol-4-yl)-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]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 59427806) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-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]-3-(1-methylpyrazol-4-yl)-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]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(-c4cccs4)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is QQSAPVWVJAYIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N7O4SSi2/c1-36(2,3)47-35(44)41-15-11-13-27(24-41)32-31(30-14-12-18-48-30)34(43-33(39-32)29(22-38-43)28-21-37-40(4)23-28)42(25-45-16-19-49(5,6)7)26-46-17-20-50(8,9)10/h12,14,18,21-23,27H,11,13,15-17,19-20,24-26H2,1-10H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 740.14 g/mol, XLogP of 8.40, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59427806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).