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

C31H31N7O4S — CID 163247846

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

N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163247846) has the molecular formula C31H31N7O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 163247846
• Molecular Formula: C31H31N7O4S
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.22
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)c3ccccc3-n3cccc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C31H31N7O4S/c1-21-9-8-10-22(2)29(21)26-17-28(34-31(33-26)35-43(40,41)24-18-32-36(3)20-24)42-23-13-16-38(19-23)30(39)25-11-4-5-12-27(25)37-14-6-7-15-37/h4-12,14-15,17-18,20,23H,13,16,19H2,1-3H3,(H,33,34,35)
• InChIKey: NHMFUEXCUNMLOJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163247846) is N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

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

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)c3ccccc3-n3cccc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

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

The InChIKey is NHMFUEXCUNMLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4S/c1-21-9-8-10-22(2)29(21)26-17-28(34-31(33-26)35-43(40,41)24-18-32-36(3)20-24)42-23-13-16-38(19-23)30(39)25-11-4-5-12-27(25)37-14-6-7-15-37/h4-12,14-15,17-18,20,23H,13,16,19H2,1-3H3,(H,33,34,35).

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

N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 597.70 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163247846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).