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

C33H38N6O5S — CID 170393681

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

N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393681) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170393681
• Molecular Formula: C33H38N6O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.26
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C2(C(=O)N3CCC(Oc4cc(-c5c(C)cccc5C)nc(NS(=O)(=O)c5cnn(C)c5)n4)C3)CCOCC2)c1
• InChI: InChI=1S/C33H38N6O5S/c1-22-7-5-10-25(17-22)33(12-15-43-16-13-33)31(40)39-14-11-26(20-39)44-29-18-28(30-23(2)8-6-9-24(30)3)35-32(36-29)37-45(41,42)27-19-34-38(4)21-27/h5-10,17-19,21,26H,11-16,20H2,1-4H3,(H,35,36,37)
• InChIKey: LTAFBJJGDBTATQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	4.33
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-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393681) is N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

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

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C2(C(=O)N3CCC(Oc4cc(-c5c(C)cccc5C)nc(NS(=O)(=O)c5cnn(C)c5)n4)C3)CCOCC2)c1.

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

The InChIKey is LTAFBJJGDBTATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-22-7-5-10-25(17-22)33(12-15-43-16-13-33)31(40)39-14-11-26(20-39)44-29-18-28(30-23(2)8-6-9-24(30)3)35-32(36-29)37-45(41,42)27-19-34-38(4)21-27/h5-10,17-19,21,26H,11-16,20H2,1-4H3,(H,35,36,37).

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

N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 630.77 g/mol, XLogP of 4.33, 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-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).