N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide

C45H55ClN10O7S — CID 171569497

About N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide

N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide (PubChem CID 171569497) has the molecular formula C45H55ClN10O7S and a molecular weight of 924.57 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide
• PubChem CID: 171569497
• Molecular Formula: C45H55ClN10O7S
• Molecular Weight: 924.57 g/mol
• Exact Mass: 923.42
• IUPAC Name: N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide
• SMILES: [2H]C([2H])([2H])Oc1cc(N2CCC(N3CCN(CCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(CC)cc1Nc1ncc(Cl)c(Nc2cccc(OC([2H])([2H])[2H])c2NS(=O)(=O)C([2H])([2H])[2H])n1
• InChI: InChI=1S/C45H55ClN10O7S/c1-5-29-24-35(49-45-47-26-33(46)42(51-45)48-34-7-6-8-38(62-2)41(34)52-64(4,60)61)39(63-3)25-37(29)55-17-14-31(15-18-55)54-21-19-53(20-22-54)16-13-28-9-10-32-30(23-28)27-56(44(32)59)36-11-12-40(57)50-43(36)58/h6-10,23-26,31,36,52H,5,11-22,27H2,1-4H3,(H,50,57,58)(H2,47,48,49,51)/i2D3,3D3,4D3
• InChIKey: NRGIZDDYWPULSN-WVZRYRIDSA-N
• XLogP: 5.16
• TPSA: 190.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide (CID 171569497) is N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide is [2H]C([2H])([2H])Oc1cc(N2CCC(N3CCN(CCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(CC)cc1Nc1ncc(Cl)c(Nc2cccc(OC([2H])([2H])[2H])c2NS(=O)(=O)C([2H])([2H])[2H])n1.

What is the InChIKey of N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide?

The InChIKey is NRGIZDDYWPULSN-WVZRYRIDSA-N. The full InChI is InChI=1S/C45H55ClN10O7S/c1-5-29-24-35(49-45-47-26-33(46)42(51-45)48-34-7-6-8-38(62-2)41(34)52-64(4,60)61)39(63-3)25-37(29)55-17-14-31(15-18-55)54-21-19-53(20-22-54)16-13-28-9-10-32-30(23-28)27-56(44(32)59)36-11-12-40(57)50-43(36)58/h6-10,23-26,31,36,52H,5,11-22,27H2,1-4H3,(H,50,57,58)(H2,47,48,49,51)/i2D3,3D3,4D3.

What are the key properties of N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide?

N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide has a molecular weight of 924.57 g/mol, XLogP of 5.16, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-6-(trideuteriomethoxy)phenyl]-1,1,1-trideuteriomethanesulfonamide is sourced from PubChem (CID 171569497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).