N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide

C28H35FN6O2S — CID 157485987

About N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide

N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide (PubChem CID 157485987) has the molecular formula C28H35FN6O2S and a molecular weight of 538.69 g/mol. Its IUPAC name is N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
• PubChem CID: 157485987
• Molecular Formula: C28H35FN6O2S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C)cc1S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C28H35FN6O2S/c1-19-7-8-21(16-27(19)38(36,37)33-22-5-4-6-22)15-25-20(2)18-30-28(32-25)31-23-9-10-26(24(29)17-23)35-13-11-34(3)12-14-35/h7-10,16-18,22,33H,4-6,11-15H2,1-3H3,(H,30,31,32)
• InChIKey: BWSIDOLPEJWPIB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?

The IUPAC name of N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide (CID 157485987) is N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide.

What is the SMILES notation for N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?

The canonical SMILES for N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide is Cc1ccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C)cc1S(=O)(=O)NC1CCC1.

What is the InChIKey of N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?

The InChIKey is BWSIDOLPEJWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O2S/c1-19-7-8-21(16-27(19)38(36,37)33-22-5-4-6-22)15-25-20(2)18-30-28(32-25)31-23-9-10-26(24(29)17-23)35-13-11-34(3)12-14-35/h7-10,16-18,22,33H,4-6,11-15H2,1-3H3,(H,30,31,32).

What are the key properties of N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?

N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide has a molecular weight of 538.69 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 157485987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).