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

C31H36N6O4S — CID 170393699

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

N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393699) has the molecular formula C31H36N6O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170393699
• Molecular Formula: C31H36N6O4S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.25
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)Cc3ccc(C(C)C)cc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C31H36N6O4S/c1-20(2)24-11-9-23(10-12-24)15-29(38)37-14-13-25(18-37)41-28-16-27(30-21(3)7-6-8-22(30)4)33-31(34-28)35-42(39,40)26-17-32-36(5)19-26/h6-12,16-17,19-20,25H,13-15,18H2,1-5H3,(H,33,34,35)
• InChIKey: VFIKUCACCAXYSJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	4.64
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-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393699) is N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

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

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)Cc3ccc(C(C)C)cc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

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

The InChIKey is VFIKUCACCAXYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4S/c1-20(2)24-11-9-23(10-12-24)15-29(38)37-14-13-25(18-37)41-28-16-27(30-21(3)7-6-8-22(30)4)33-31(34-28)35-42(39,40)26-17-32-36(5)19-26/h6-12,16-17,19-20,25H,13-15,18H2,1-5H3,(H,33,34,35).

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

N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 588.73 g/mol, XLogP of 4.64, 9 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-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).