tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate

C26H36N6O4 — CID 157021665

About tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate

tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate (PubChem CID 157021665) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate
• PubChem CID: 157021665
• Molecular Formula: C26H36N6O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.28
• IUPAC Name: tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate
• SMILES: CCCCOc1nc(NC(=O)OC(C)(C)C)n2ncc(C(O)c3cccc(CN4CCCC4)c3)c2n1
• InChI: InChI=1S/C26H36N6O4/c1-5-6-14-35-24-28-22-20(16-27-32(22)23(29-24)30-25(34)36-26(2,3)4)21(33)19-11-9-10-18(15-19)17-31-12-7-8-13-31/h9-11,15-16,21,33H,5-8,12-14,17H2,1-4H3,(H,28,29,30,34)
• InChIKey: RDIIWDYEIUWGCB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate (CID 157021665) is tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate is CCCCOc1nc(NC(=O)OC(C)(C)C)n2ncc(C(O)c3cccc(CN4CCCC4)c3)c2n1.

What is the InChIKey of tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate?

The InChIKey is RDIIWDYEIUWGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-5-6-14-35-24-28-22-20(16-27-32(22)23(29-24)30-25(34)36-26(2,3)4)21(33)19-11-9-10-18(15-19)17-31-12-7-8-13-31/h9-11,15-16,21,33H,5-8,12-14,17H2,1-4H3,(H,28,29,30,34).

What are the key properties of tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate?

tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate is sourced from PubChem (CID 157021665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).