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

C23H31ClN8O6S — CID 139508976

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

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139508976) has the molecular formula C23H31ClN8O6S and a molecular weight of 583.07 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139508976
• Molecular Formula: C23H31ClN8O6S
• Molecular Weight: 583.07 g/mol
• Exact Mass: 582.18
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-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)nnc1[C@@H]1CCCC[C@H]1CO
• InChI: InChI=1S/C23H31ClN8O6S/c1-13(18(36-2)19-25-9-15(24)10-26-19)39(34,35)31-23-30-29-20(16-8-6-5-7-14(16)11-33)32(23)17-21(37-3)27-12-28-22(17)38-4/h9-10,12-14,16,18,33H,5-8,11H2,1-4H3,(H,30,31)/t13?,14-,16+,18?/m0/s1
• InChIKey: BSJBVWGZFBEUCU-DHCNJQPXSA-N
• XLogP: 2.30
• TPSA: 176.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.07
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139508976) is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-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)nnc1[C@@H]1CCCC[C@H]1CO.

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

The InChIKey is BSJBVWGZFBEUCU-DHCNJQPXSA-N. The full InChI is InChI=1S/C23H31ClN8O6S/c1-13(18(36-2)19-25-9-15(24)10-26-19)39(34,35)31-23-30-29-20(16-8-6-5-7-14(16)11-33)32(23)17-21(37-3)27-12-28-22(17)38-4/h9-10,12-14,16,18,33H,5-8,11H2,1-4H3,(H,30,31)/t13?,14-,16+,18?/m0/s1.

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

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 583.07 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139508976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).