N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C39H40BrF3N10O6S — CID 168870798

About N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 168870798) has the molecular formula C39H40BrF3N10O6S and a molecular weight of 913.78 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 168870798
• Molecular Formula: C39H40BrF3N10O6S
• Molecular Weight: 913.78 g/mol
• Exact Mass: 912.20
• IUPAC Name: N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• SMILES: CN(Cc1cc2c(cc1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)cc2)CC1
• InChI: InChI=1S/C39H40BrF3N10O6S/c1-50(21-23-17-27-28(18-30(23)40)37(57)53(36(27)56)31-10-11-32(54)48-35(31)55)25-12-15-52(16-13-25)26-8-6-24(7-9-26)47-38-46-20-29(39(41,42)43)33(49-38)45-19-22-5-4-14-44-34(22)51(2)60(3,58)59/h4-9,14,17-18,20,25,31H,10-13,15-16,19,21H2,1-3H3,(H,48,54,55)(H2,45,46,47,49)
• InChIKey: MTLRSAMMZNSHQX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 190.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.78
LogP ≤ 5	4.91
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-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 168870798) is N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]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-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(Cc1cc2c(cc1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)cc2)CC1.

What is the InChIKey of N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The InChIKey is MTLRSAMMZNSHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40BrF3N10O6S/c1-50(21-23-17-27-28(18-30(23)40)37(57)53(36(27)56)31-10-11-32(54)48-35(31)55)25-12-15-52(16-13-25)26-8-6-24(7-9-26)47-38-46-20-29(39(41,42)43)33(49-38)45-19-22-5-4-14-44-34(22)51(2)60(3,58)59/h4-9,14,17-18,20,25,31H,10-13,15-16,19,21H2,1-3H3,(H,48,54,55)(H2,45,46,47,49).

What are the key properties of N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

N-[3-[[[2-[4-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 913.78 g/mol, XLogP of 4.91, 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-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168870798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).