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

C20H25N5O2S — CID 58972339

IUPACtert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(N)n3ncc(-c4cccs4)c3n2)C1
InChIInChI=1S/C20H25N5O2S/c1-20(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/h5,7,9-11,13H,4,6,8,12,21H2,1-3H3
InChIKeyRPGBYVWLIGRRRG-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 3-(7-amino-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 58972339) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID58972339
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(N)n3ncc(-c4cccs4)c3n2)C1
InChIInChI=1S/C20H25N5O2S/c1-20(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/h5,7,9-11,13H,4,6,8,12,21H2,1-3H3
InChIKeyRPGBYVWLIGRRRG-UHFFFAOYSA-N
XLogP4.15
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.15
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-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 58972339) is 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-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is RPGBYVWLIGRRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-20(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/h5,7,9-11,13H,4,6,8,12,21H2,1-3H3.
What are the key properties of tert-butyl 3-(7-amino-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 399.52 g/mol, XLogP of 4.15, 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-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58972339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).