(1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C23H32N8O5S — CID 139508994

About (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 139508994) has the molecular formula C23H32N8O5S and a molecular weight of 532.63 g/mol. Its IUPAC name is (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 139508994
• Molecular Formula: C23H32N8O5S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.22
• IUPAC Name: (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)nnc1C1CCC1
• InChI: InChI=1S/C23H32N8O5S/c1-13(2)36-19(17-11-24-14(3)10-25-17)15(4)37(32,33)30-23-29-28-20(16-8-7-9-16)31(23)18-21(34-5)26-12-27-22(18)35-6/h10-13,15-16,19H,7-9H2,1-6H3,(H,29,30)/t15-,19+/m0/s1
• InChIKey: XVYJWUYVRNLAHE-HNAYVOBHSA-N
• XLogP: 2.74
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 139508994) is (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)nnc1C1CCC1.

What is the InChIKey of (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is XVYJWUYVRNLAHE-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H32N8O5S/c1-13(2)36-19(17-11-24-14(3)10-25-17)15(4)37(32,33)30-23-29-28-20(16-8-7-9-16)31(23)18-21(34-5)26-12-27-22(18)35-6/h10-13,15-16,19H,7-9H2,1-6H3,(H,29,30)/t15-,19+/m0/s1.

What are the key properties of (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 532.63 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 139508994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).