tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C29H44N6O4 — CID 139333546

About tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 139333546) has the molecular formula C29H44N6O4 and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 139333546
• Molecular Formula: C29H44N6O4
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.34
• IUPAC Name: tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CCCC(C)(C)c1noc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)C(CC(C)(C)C)C4)cc(=O)[nH]c23)n1
• InChI: InChI=1S/C29H44N6O4/c1-10-12-29(8,9)25-32-24(39-33-25)20-17-30-35-21(15-22(36)31-23(20)35)18-11-13-34(26(37)38-28(5,6)7)19(14-18)16-27(2,3)4/h15,17-19H,10-14,16H2,1-9H3,(H,31,36)
• InChIKey: NKMCZOWLCREFSU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 139333546) is tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CCCC(C)(C)c1noc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)C(CC(C)(C)C)C4)cc(=O)[nH]c23)n1.

What is the InChIKey of tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is NKMCZOWLCREFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O4/c1-10-12-29(8,9)25-32-24(39-33-25)20-17-30-35-21(15-22(36)31-23(20)35)18-11-13-34(26(37)38-28(5,6)7)19(14-18)16-27(2,3)4/h15,17-19H,10-14,16H2,1-9H3,(H,31,36).

What are the key properties of tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 540.71 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,2-dimethylpropyl)-4-[3-[3-(2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139333546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).