N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H36N6O4S — CID 170409968

About N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170409968) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170409968
• Molecular Formula: C28H36N6O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)C3C(C)(C)C3(C)C)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C28H36N6O4S/c1-17-9-8-10-18(2)23(17)21-13-22(31-26(30-21)32-39(36,37)20-14-29-33(7)16-20)38-19-11-12-34(15-19)25(35)24-27(3,4)28(24,5)6/h8-10,13-14,16,19,24H,11-12,15H2,1-7H3,(H,30,31,32)
• InChIKey: SCSYEAPDFOZEPV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170409968) is N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

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

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)C3C(C)(C)C3(C)C)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is SCSYEAPDFOZEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-17-9-8-10-18(2)23(17)21-13-22(31-26(30-21)32-39(36,37)20-14-29-33(7)16-20)38-19-11-12-34(15-19)25(35)24-27(3,4)28(24,5)6/h8-10,13-14,16,19,24H,11-12,15H2,1-7H3,(H,30,31,32).

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

N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 552.70 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170409968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).