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

C29H37N5O2S — CID 40776999

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]-1-phenylmethanesulfonamide

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide (PubChem CID 40776999) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 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]-1-phenylmethanesulfonamide.

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]-1-phenylmethanesulfonamide
• PubChem CID: 40776999
• Molecular Formula: C29H37N5O2S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.27
• 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]-1-phenylmethanesulfonamide
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)Cc2ccccc2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C29H37N5O2S/c1-3-22(4-2)27-17-28(33-29(32-27)23-10-13-30-14-11-23)26-19-34-15-12-24(26)16-25(34)18-31-37(35,36)20-21-8-6-5-7-9-21/h5-11,13-14,17,22,24-26,31H,3-4,12,15-16,18-20H2,1-2H3/t24-,25+,26-/m0/s1
• InChIKey: BUWFMUZPGUDFJI-NXCFDTQHSA-N
• XLogP: 4.74
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	4.74
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]-1-phenylmethanesulfonamide?

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]-1-phenylmethanesulfonamide (CID 40776999) 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]-1-phenylmethanesulfonamide.

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]-1-phenylmethanesulfonamide?

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]-1-phenylmethanesulfonamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)Cc2ccccc2)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]-1-phenylmethanesulfonamide?

The InChIKey is BUWFMUZPGUDFJI-NXCFDTQHSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-3-22(4-2)27-17-28(33-29(32-27)23-10-13-30-14-11-23)26-19-34-15-12-24(26)16-25(34)18-31-37(35,36)20-21-8-6-5-7-9-21/h5-11,13-14,17,22,24-26,31H,3-4,12,15-16,18-20H2,1-2H3/t24-,25+,26-/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]-1-phenylmethanesulfonamide?

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 519.72 g/mol, XLogP of 4.74, 10 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 40776999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).