N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide

C28H35N5OS — CID 26742366

About N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 26742366) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 26742366
• Molecular Formula: C28H35N5OS
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.26
• IUPAC Name: N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Cc2cccs2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C28H35N5OS/c1-3-19(4-2)25-16-26(32-28(31-25)20-7-10-29-11-8-20)24-18-33-12-9-21(24)14-22(33)17-30-27(34)15-23-6-5-13-35-23/h5-8,10-11,13,16,19,21-22,24H,3-4,9,12,14-15,17-18H2,1-2H3,(H,30,34)/t21-,22+,24-/m0/s1
• InChIKey: RRBRCJOJNNWLPQ-ZDXQCDESSA-N
• XLogP: 5.04
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 26742366) is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Cc2cccs2)nc(-c2ccncc2)n1.

What is the InChIKey of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The InChIKey is RRBRCJOJNNWLPQ-ZDXQCDESSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-3-19(4-2)25-16-26(32-28(31-25)20-7-10-29-11-8-20)24-18-33-12-9-21(24)14-22(33)17-30-27(34)15-23-6-5-13-35-23/h5-8,10-11,13,16,19,21-22,24H,3-4,9,12,14-15,17-18H2,1-2H3,(H,30,34)/t21-,22+,24-/m0/s1.

What are the key properties of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide?

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 489.69 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 26742366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).