4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane

C26H33FN6O4S2 — CID 87742340

About 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane

4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane (PubChem CID 87742340) has the molecular formula C26H33FN6O4S2 and a molecular weight of 576.72 g/mol. Its IUPAC name is 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane.

Molecular Properties

• Compound Name: 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane
• PubChem CID: 87742340
• Molecular Formula: C26H33FN6O4S2
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.20
• IUPAC Name: 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane
• SMILES: C.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCN(CC=S(=O)=O)CC4)cc3)n2)ccc1F
• InChI: InChI=1S/C25H29FN6O4S2.CH4/c1-18-17-20(5-8-23(18)26)28-24-9-12-27-25(30-24)29-19-3-6-22(7-4-19)38(35,36)31(2)21-10-13-32(14-11-21)15-16-37(33)34;/h3-9,12,16-17,21H,10-11,13-15H2,1-2H3,(H2,27,28,29,30);1H4
• InChIKey: XRPZKVFPOCSVKR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane?

The IUPAC name of 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane (CID 87742340) is 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane.

What is the SMILES notation for 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane?

The canonical SMILES for 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane is C.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCN(CC=S(=O)=O)CC4)cc3)n2)ccc1F.

What is the InChIKey of 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane?

The InChIKey is XRPZKVFPOCSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S2.CH4/c1-18-17-20(5-8-23(18)26)28-24-9-12-27-25(30-24)29-19-3-6-22(7-4-19)38(35,36)31(2)21-10-13-32(14-11-21)15-16-37(33)34;/h3-9,12,16-17,21H,10-11,13-15H2,1-2H3,(H2,27,28,29,30);1H4.

What are the key properties of 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane?

4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane has a molecular weight of 576.72 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane is sourced from PubChem (CID 87742340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).