tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

C25H39N5O5 — CID 154632187

About tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate (PubChem CID 154632187) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
• PubChem CID: 154632187
• Molecular Formula: C25H39N5O5
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.30
• IUPAC Name: tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
• SMILES: Cc1cc(N(C(=O)OOC(C)(C)C)C2CCN(C(=O)OC(C)(C)C)CC2)n2ncc(C(C)C)c2n1
• InChI: InChI=1S/C25H39N5O5/c1-16(2)19-15-26-30-20(14-17(3)27-21(19)30)29(23(32)34-35-25(7,8)9)18-10-12-28(13-11-18)22(31)33-24(4,5)6/h14-16,18H,10-13H2,1-9H3
• InChIKey: VNRRSOVQFDJATH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate (CID 154632187) is tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate is Cc1cc(N(C(=O)OOC(C)(C)C)C2CCN(C(=O)OC(C)(C)C)CC2)n2ncc(C(C)C)c2n1.

What is the InChIKey of tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?

The InChIKey is VNRRSOVQFDJATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-16(2)19-15-26-30-20(14-17(3)27-21(19)30)29(23(32)34-35-25(7,8)9)18-10-12-28(13-11-18)22(31)33-24(4,5)6/h14-16,18H,10-13H2,1-9H3.

What are the key properties of tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?

tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 154632187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).