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

C₄₂H₄₇F₄N₁₁O₅S — CID 168870964

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

N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 168870964) has the molecular formula C₄₂H₄₇F₄N₁₁O₅S and a molecular weight of 893.97 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 168870964
• Molecular Formula: C₄₂H₄₇F₄N₁₁O₅S
• Molecular Weight: 893.97 g/mol
• Exact Mass: 893.34
• IUPAC Name: N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc(N3CCC(N4CCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C42H47F4N11O5S/c1-53(63(2,61)62)38-26(4-3-13-47-38)22-48-37-33(42(44,45)46)23-49-41(52-37)50-29-5-7-30(8-6-29)55-14-11-31(12-15-55)56-18-16-54(17-19-56)24-28-20-27-25-57(40(60)32(27)21-34(28)43)35-9-10-36(58)51-39(35)59/h3-8,13,20-21,23,31,35H,9-12,14-19,22,24-25H2,1-2H3,(H,51,58,59)(H2,48,49,50,52)
• InChIKey: FJQLMHBNDNKWBM-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 176.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.97
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 168870964) is N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-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-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc(N3CCC(N4CCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

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

The InChIKey is FJQLMHBNDNKWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F4N11O5S/c1-53(63(2,61)62)38-26(4-3-13-47-38)22-48-37-33(42(44,45)46)23-49-41(52-37)50-29-5-7-30(8-6-29)55-14-11-31(12-15-55)56-18-16-54(17-19-56)24-28-20-27-25-57(40(60)32(27)21-34(28)43)35-9-10-36(58)51-39(35)59/h3-8,13,20-21,23,31,35H,9-12,14-19,22,24-25H2,1-2H3,(H,51,58,59)(H2,48,49,50,52).

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

N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 893.97 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168870964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168870964 — identifiers, structure, computed properties (public domain)

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