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

C21H25BrN6O2 — CID 58972334

IUPACtert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccnc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C21H25BrN6O2/c1-21(2,3)30-20(29)27-9-5-7-14(12-27)17-16(22)18(23)28-19(26-17)15(11-25-28)13-6-4-8-24-10-13/h4,6,8,10-11,14H,5,7,9,12,23H2,1-3H3
InChIKeyVEOQYHQGSBPUAR-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.25
Rot. Bonds2

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

tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 58972334) has the molecular formula C21H25BrN6O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID58972334
Molecular FormulaC21H25BrN6O2
Molecular Weight473.38 g/mol
Exact Mass472.12
IUPAC Nametert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccnc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C21H25BrN6O2/c1-21(2,3)30-20(29)27-9-5-7-14(12-27)17-16(22)18(23)28-19(26-17)15(11-25-28)13-6-4-8-24-10-13/h4,6,8,10-11,14H,5,7,9,12,23H2,1-3H3
InChIKeyVEOQYHQGSBPUAR-UHFFFAOYSA-N
XLogP4.25
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.25
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-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 58972334) is tert-butyl 3-(7-amino-6-bromo-3-pyridin-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-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccnc4)cnn3c(N)c2Br)C1.
What is the InChIKey of tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is VEOQYHQGSBPUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O2/c1-21(2,3)30-20(29)27-9-5-7-14(12-27)17-16(22)18(23)28-19(26-17)15(11-25-28)13-6-4-8-24-10-13/h4,6,8,10-11,14H,5,7,9,12,23H2,1-3H3.
What are the key properties of tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 473.38 g/mol, XLogP of 4.25, 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-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58972334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).