N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C28H28N6O6S — CID 10210228

About N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 10210228) has the molecular formula C28H28N6O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• PubChem CID: 10210228
• Molecular Formula: C28H28N6O6S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCOc1nc(C)cc(C)n1
• InChI: InChI=1S/C28H28N6O6S/c1-18-12-13-24(29-17-18)41(35,36)34-26-25(40-23-11-7-6-10-22(23)37-5)27(33-21(4)32-26)38-14-8-9-15-39-28-30-19(2)16-20(3)31-28/h6-7,10-13,16-17H,14-15H2,1-5H3,(H,32,33,34)
• InChIKey: WSXKRHZGQOSYQC-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 147.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The IUPAC name of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 10210228) is N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCOc1nc(C)cc(C)n1.

What is the InChIKey of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The InChIKey is WSXKRHZGQOSYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6S/c1-18-12-13-24(29-17-18)41(35,36)34-26-25(40-23-11-7-6-10-22(23)37-5)27(33-21(4)32-26)38-14-8-9-15-39-28-30-19(2)16-20(3)31-28/h6-7,10-13,16-17H,14-15H2,1-5H3,(H,32,33,34).

What are the key properties of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 576.64 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 10210228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).