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

C20H24BrN5O2S — CID 58972274

IUPACtert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C20H24BrN5O2S/c1-20(2,3)28-19(27)25-7-4-5-12(10-25)16-15(21)17(22)26-18(24-16)14(9-23-26)13-6-8-29-11-13/h6,8-9,11-12H,4-5,7,10,22H2,1-3H3
InChIKeyUZFXHNYTJWWPHP-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.92
Rot. Bonds2

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

tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 58972274) has the molecular formula C20H24BrN5O2S and a molecular weight of 478.42 g/mol. Its IUPAC name is tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID58972274
Molecular FormulaC20H24BrN5O2S
Molecular Weight478.42 g/mol
Exact Mass477.08
IUPAC Nametert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C20H24BrN5O2S/c1-20(2,3)28-19(27)25-7-4-5-12(10-25)16-15(21)17(22)26-18(24-16)14(9-23-26)13-6-8-29-11-13/h6,8-9,11-12H,4-5,7,10,22H2,1-3H3
InChIKeyUZFXHNYTJWWPHP-UHFFFAOYSA-N
XLogP4.92
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 58972274) is tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-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-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1.
What is the InChIKey of tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is UZFXHNYTJWWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S/c1-20(2,3)28-19(27)25-7-4-5-12(10-25)16-15(21)17(22)26-18(24-16)14(9-23-26)13-6-8-29-11-13/h6,8-9,11-12H,4-5,7,10,22H2,1-3H3.
What are the key properties of tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 478.42 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58972274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).