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

C25H37N5O2S — CID 40776997

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]propane-1-sulfonamide

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (PubChem CID 40776997) has the molecular formula C25H37N5O2S and a molecular weight of 471.67 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]propane-1-sulfonamide.

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]propane-1-sulfonamide
• PubChem CID: 40776997
• Molecular Formula: C25H37N5O2S
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.27
• 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]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1
• InChI: InChI=1S/C25H37N5O2S/c1-4-13-33(31,32)27-16-21-14-20-9-12-30(21)17-22(20)24-15-23(18(5-2)6-3)28-25(29-24)19-7-10-26-11-8-19/h7-8,10-11,15,18,20-22,27H,4-6,9,12-14,16-17H2,1-3H3/t20-,21+,22-/m0/s1
• InChIKey: VUHAXGMSRIUZJO-BDTNDASRSA-N
• XLogP: 3.95
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	3.95
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]propane-1-sulfonamide?

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]propane-1-sulfonamide (CID 40776997) 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]propane-1-sulfonamide.

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]propane-1-sulfonamide?

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]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)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]propane-1-sulfonamide?

The InChIKey is VUHAXGMSRIUZJO-BDTNDASRSA-N. The full InChI is InChI=1S/C25H37N5O2S/c1-4-13-33(31,32)27-16-21-14-20-9-12-30(21)17-22(20)24-15-23(18(5-2)6-3)28-25(29-24)19-7-10-26-11-8-19/h7-8,10-11,15,18,20-22,27H,4-6,9,12-14,16-17H2,1-3H3/t20-,21+,22-/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]propane-1-sulfonamide?

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 471.67 g/mol, XLogP of 3.95, 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]propane-1-sulfonamide is sourced from PubChem (CID 40776997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).