tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate

C23H29BrN6O3 — CID 156864077

About tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate (PubChem CID 156864077) has the molecular formula C23H29BrN6O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
• PubChem CID: 156864077
• Molecular Formula: C23H29BrN6O3
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCn2nc3c(Br)c(-c4ccccc4)nc(N)n3c2=O)CC1
• InChI: InChI=1S/C23H29BrN6O3/c1-23(2,3)33-22(32)28-12-9-15(10-13-28)11-14-29-21(31)30-19(27-29)17(24)18(26-20(30)25)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H2,25,26)
• InChIKey: RKCWMVZDVAMPJU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate (CID 156864077) is tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCn2nc3c(Br)c(-c4ccccc4)nc(N)n3c2=O)CC1.

What is the InChIKey of tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?

The InChIKey is RKCWMVZDVAMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6O3/c1-23(2,3)33-22(32)28-12-9-15(10-13-28)11-14-29-21(31)30-19(27-29)17(24)18(26-20(30)25)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H2,25,26).

What are the key properties of tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 517.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156864077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).