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

C₄₀H₄₉BrN₁₀O₄S₂ — CID 158831043

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

Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 158831043) has the molecular formula C₄₀H₄₉BrN₁₀O₄S₂ and a molecular weight of 877.94 g/mol. Its IUPAC name is tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• PubChem CID: 158831043
• Molecular Formula: C₄₀H₄₉BrN₁₀O₄S₂
• Molecular Weight: 877.94 g/mol
• Exact Mass: 876.26
• IUPAC Name: tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2cc(N)n3ncc(-c4cccs4)c3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccs4)cnn3c(N)c2Br)C1
• InChI: InChI=1S/C20H24BrN5O2S.C20H25N5O2S/c1-20(2,3)28-19(27)25-8-4-6-12(11-25)16-15(21)17(22)26-18(24-16)13(10-23-26)14-7-5-9-29-14;1-20(2,3)27-19(26)24-8-4-6-13(12-24)15-10-17(21)25-18(23-15)14(11-22-25)16-7-5-9-28-16/h5,7,9-10,12H,4,6,8,11,22H2,1-3H3;5,7,9-11,13H,4,6,8,12,21H2,1-3H3
• InChIKey: IXAXFZGOQHJDNU-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 171.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.94
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 158831043) is tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(N)n3ncc(-c4cccs4)c3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccs4)cnn3c(N)c2Br)C1.

What is the InChIKey of Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The InChIKey is IXAXFZGOQHJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S.C20H25N5O2S/c1-20(2,3)28-19(27)25-8-4-6-12(11-25)16-15(21)17(22)26-18(24-16)13(10-23-26)14-7-5-9-29-14;1-20(2,3)27-19(26)24-8-4-6-13(12-24)15-10-17(21)25-18(23-15)14(11-22-25)16-7-5-9-28-16/h5,7,9-10,12H,4,6,8,11,22H2,1-3H3;5,7,9-11,13H,4,6,8,12,21H2,1-3H3.

What are the key properties of Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 877.94 g/mol, XLogP of 9.07, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 158831043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158831043 — identifiers, structure, computed properties (public domain)

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