tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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

C68H109BrN12O8S2Si4 — CID 157118373

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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 157118373) has the molecular formula C68H109BrN12O8S2Si4 and a molecular weight of 1479.08 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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: 157118373
• Molecular Formula: C68H109BrN12O8S2Si4
• Molecular Weight: 1479.08 g/mol
• Exact Mass: 1476.62
• IUPAC Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2nc3c(Br)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1.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
• InChI: InChI=1S/C36H57N7O4SSi2.C32H52BrN5O4SSi2/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;1-32(2,3)42-31(39)36-14-10-12-24(21-36)28-27(26-13-11-17-43-26)30(38-29(35-28)25(33)20-34-38)37(22-40-15-18-44(4,5)6)23-41-16-19-45(7,8)9/h12,14,18,21-23,27H,11,13,15-17,19-20,24-26H2,1-10H3;11,13,17,20,24H,10,12,14-16,18-19,21-23H2,1-9H3
• InChIKey: AHRANCIFVAMHLB-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 180.68 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.08
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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?

The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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 (CID 157118373) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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.

What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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?

The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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 is CC(C)(C)OC(=O)N1CCCC(c2nc3c(Br)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1.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-bromo-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?

The InChIKey is AHRANCIFVAMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N7O4SSi2.C32H52BrN5O4SSi2/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;1-32(2,3)42-31(39)36-14-10-12-24(21-36)28-27(26-13-11-17-43-26)30(38-29(35-28)25(33)20-34-38)37(22-40-15-18-44(4,5)6)23-41-16-19-45(7,8)9/h12,14,18,21-23,27H,11,13,15-17,19-20,24-26H2,1-10H3;11,13,17,20,24H,10,12,14-16,18-19,21-23H2,1-9H3.

What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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?

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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 1479.08 g/mol, XLogP of 17.17, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-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 is sourced from PubChem (CID 157118373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).