N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C44H49ClN10O9S — CID 162754191

About N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 162754191) has the molecular formula C44H49ClN10O9S and a molecular weight of 929.46 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 162754191
• Molecular Formula: C44H49ClN10O9S
• Molecular Weight: 929.46 g/mol
• Exact Mass: 928.31
• IUPAC Name: N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCN(CC3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C44H49ClN10O9S/c1-51(65(3,61)62)33-9-5-4-8-31(33)47-40-30(45)24-46-44(50-40)48-32-12-11-28(23-36(32)63-2)53-21-19-52(20-22-53)25-27-15-17-54(18-16-27)38(57)26-64-35-10-6-7-29-39(35)43(60)55(42(29)59)34-13-14-37(56)49-41(34)58/h4-12,23-24,27,34H,13-22,25-26H2,1-3H3,(H,49,56,58)(H2,46,47,48,50)
• InChIKey: JAQSCTKQNGVCPL-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 216.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.46
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 162754191) is N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(CC3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is JAQSCTKQNGVCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClN10O9S/c1-51(65(3,61)62)33-9-5-4-8-31(33)47-40-30(45)24-46-44(50-40)48-32-12-11-28(23-36(32)63-2)53-21-19-52(20-22-53)25-27-15-17-54(18-16-27)38(57)26-64-35-10-6-7-29-39(35)43(60)55(42(29)59)34-13-14-37(56)49-41(34)58/h4-12,23-24,27,34H,13-22,25-26H2,1-3H3,(H,49,56,58)(H2,46,47,48,50).

What are the key properties of N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 929.46 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162754191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).