N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C27H32N8O4S — CID 170408673

About N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170408673) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170408673
• Molecular Formula: C27H32N8O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.23
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cc(C)n(CCC(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)n1
• InChI: InChI=1S/C27H32N8O4S/c1-17-7-6-8-18(2)26(17)23-12-24(30-27(29-23)32-40(37,38)22-13-28-33(5)16-22)39-21-14-34(15-21)25(36)9-10-35-20(4)11-19(3)31-35/h6-8,11-13,16,21H,9-10,14-15H2,1-5H3,(H,29,30,32)
• InChIKey: MVKJYMFHSFPSCF-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 137.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170408673) is N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cc(C)n(CCC(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)n1.

What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is MVKJYMFHSFPSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-17-7-6-8-18(2)26(17)23-12-24(30-27(29-23)32-40(37,38)22-13-28-33(5)16-22)39-21-14-34(15-21)25(36)9-10-35-20(4)11-19(3)31-35/h6-8,11-13,16,21H,9-10,14-15H2,1-5H3,(H,29,30,32).

What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 564.67 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170408673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).