N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C₃₇H₃₈F₄N₁₀O₅S — CID 168871266

About N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 168871266) has the molecular formula C₃₇H₃₈F₄N₁₀O₅S and a molecular weight of 810.83 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 168871266
• Molecular Formula: C₃₇H₃₈F₄N₁₀O₅S
• Molecular Weight: 810.83 g/mol
• Exact Mass: 810.27
• IUPAC Name: N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc(N3CCN(Cc4cc(F)c5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C37H38F4N10O5S/c1-48(57(2,55)56)33-23(4-3-11-42-33)18-43-32-27(37(39,40)41)19-44-36(47-32)45-25-5-7-26(8-6-25)50-14-12-49(13-15-50)20-22-16-24-21-51(35(54)31(24)28(38)17-22)29-9-10-30(52)46-34(29)53/h3-8,11,16-17,19,29H,9-10,12-15,18,20-21H2,1-2H3,(H,46,52,53)(H2,43,44,45,47)
• InChIKey: AIPCBHNGWCTWEA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 173.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.83
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 168871266) is N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc(N3CCN(Cc4cc(F)c5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The InChIKey is AIPCBHNGWCTWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N10O5S/c1-48(57(2,55)56)33-23(4-3-11-42-33)18-43-32-27(37(39,40)41)19-44-36(47-32)45-25-5-7-26(8-6-25)50-14-12-49(13-15-50)20-22-16-24-21-51(35(54)31(24)28(38)17-22)29-9-10-30(52)46-34(29)53/h3-8,11,16-17,19,29H,9-10,12-15,18,20-21H2,1-2H3,(H,46,52,53)(H2,43,44,45,47).

What are the key properties of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 810.83 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168871266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168871266 — identifiers, structure, computed properties (public domain)

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