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

C23H30N10O5S — CID 134542364

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

N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134542364) has the molecular formula C23H30N10O5S and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134542364
• Molecular Formula: C23H30N10O5S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.21
• IUPAC Name: N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-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(C)C(OC(C)C)c2cnc(C)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C23H30N10O5S/c1-13(2)38-19(17-11-24-14(3)10-25-17)15(4)39(34,35)31-23-29-28-20(16-8-9-32(5)30-16)33(23)18-21(36-6)26-12-27-22(18)37-7/h8-13,15,19H,1-7H3,(H,29,31)
• InChIKey: SJNCBXOCMBFAOU-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 173.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 134542364) is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

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

The canonical SMILES for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-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(C)C(OC(C)C)c2cnc(C)cn2)nnc1-c1ccn(C)n1.

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

The InChIKey is SJNCBXOCMBFAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O5S/c1-13(2)38-19(17-11-24-14(3)10-25-17)15(4)39(34,35)31-23-29-28-20(16-8-9-32(5)30-16)33(23)18-21(36-6)26-12-27-22(18)37-7/h8-13,15,19H,1-7H3,(H,29,31).

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

N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 558.63 g/mol, XLogP of 1.87, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134542364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).