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]pyrazin-2-yl]-N-methylmethanesulfonamide

C₄₁H₄₆F₄N₁₂O₅S — CID 168871823

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]pyrazin-2-yl]-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]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 168871823) has the molecular formula C₄₁H₄₆F₄N₁₂O₅S and a molecular weight of 894.96 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]pyrazin-2-yl]-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]pyrazin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 168871823
• Molecular Formula: C₄₁H₄₆F₄N₁₂O₅S
• Molecular Weight: 894.96 g/mol
• Exact Mass: 894.34
• 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]pyrazin-2-yl]-N-methylmethanesulfonamide
• SMILES: CN(c1nccnc1CNc1nc(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/C41H46F4N12O5S/c1-53(63(2,61)62)37-33(46-11-12-47-37)22-48-36-31(41(43,44)45)21-49-40(52-36)50-27-3-5-28(6-4-27)55-13-9-29(10-14-55)56-17-15-54(16-18-56)23-26-19-25-24-57(39(60)30(25)20-32(26)42)34-7-8-35(58)51-38(34)59/h3-6,11-12,19-21,29,34H,7-10,13-18,22-24H2,1-2H3,(H,51,58,59)(H2,48,49,50,52)
• InChIKey: APFJPAIQSLOMEI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 189.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]pyrazin-2-yl]-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]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 168871823) 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]pyrazin-2-yl]-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]pyrazin-2-yl]-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]pyrazin-2-yl]-N-methylmethanesulfonamide is CN(c1nccnc1CNc1nc(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]pyrazin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is APFJPAIQSLOMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F4N12O5S/c1-53(63(2,61)62)37-33(46-11-12-47-37)22-48-36-31(41(43,44)45)21-49-40(52-36)50-27-3-5-28(6-4-27)55-13-9-29(10-14-55)56-17-15-54(16-18-56)23-26-19-25-24-57(39(60)30(25)20-32(26)42)34-7-8-35(58)51-38(34)59/h3-6,11-12,19-21,29,34H,7-10,13-18,22-24H2,1-2H3,(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]pyrazin-2-yl]-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]pyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 894.96 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 14 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]pyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168871823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168871823 — identifiers, structure, computed properties (public domain)

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