1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C22H29ClN8O5S — CID 139509266

About 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509266) has the molecular formula C22H29ClN8O5S and a molecular weight of 553.05 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139509266
• Molecular Formula: C22H29ClN8O5S
• Molecular Weight: 553.05 g/mol
• Exact Mass: 552.17
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCCCC1
• InChI: InChI=1S/C22H29ClN8O5S/c1-13(17(34-2)18-24-10-15(23)11-25-18)37(32,33)30-22-29-28-19(14-8-6-5-7-9-14)31(22)16-20(35-3)26-12-27-21(16)36-4/h10-14,17H,5-9H2,1-4H3,(H,29,30)
• InChIKey: BPTVYGABYRJQAT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.05
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139509266) is 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCCCC1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is BPTVYGABYRJQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O5S/c1-13(17(34-2)18-24-10-15(23)11-25-18)37(32,33)30-22-29-28-19(14-8-6-5-7-9-14)31(22)16-20(35-3)26-12-27-21(16)36-4/h10-14,17H,5-9H2,1-4H3,(H,29,30).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 553.05 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).