tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C21H26BrN5O2S — CID 58972328

IUPACtert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1cscc1-c1cnn2c(N)c(Br)c(C3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C21H26BrN5O2S/c1-12-10-30-11-15(12)14-8-24-27-18(23)16(22)17(25-19(14)27)13-6-5-7-26(9-13)20(28)29-21(2,3)4/h8,10-11,13H,5-7,9,23H2,1-4H3
InChIKeyLBANPJGDRWWSGN-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 58972328) has the molecular formula C21H26BrN5O2S and a molecular weight of 492.44 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID58972328
Molecular FormulaC21H26BrN5O2S
Molecular Weight492.44 g/mol
Exact Mass491.10
IUPAC Nametert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1cscc1-c1cnn2c(N)c(Br)c(C3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C21H26BrN5O2S/c1-12-10-30-11-15(12)14-8-24-27-18(23)16(22)17(25-19(14)27)13-6-5-7-26(9-13)20(28)29-21(2,3)4/h8,10-11,13H,5-7,9,23H2,1-4H3
InChIKeyLBANPJGDRWWSGN-UHFFFAOYSA-N
XLogP5.23
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.23
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-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 58972328) is tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cc1cscc1-c1cnn2c(N)c(Br)c(C3CCCN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is LBANPJGDRWWSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2S/c1-12-10-30-11-15(12)14-8-24-27-18(23)16(22)17(25-19(14)27)13-6-5-7-26(9-13)20(28)29-21(2,3)4/h8,10-11,13H,5-7,9,23H2,1-4H3.
What are the key properties of tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-amino-6-bromo-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 492.44 g/mol, XLogP of 5.23, 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-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58972328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).