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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide

C46H57ClN10O7S — CID 171491601

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide (PubChem CID 171491601) has the molecular formula C46H57ClN10O7S and a molecular weight of 932.56 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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide.

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide
• PubChem CID: 171491601
• Molecular Formula: C46H57ClN10O7S
• Molecular Weight: 932.56 g/mol
• Exact Mass: 931.40
• 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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide
• SMILES: [2H]C([2H])([2H])N(c1cc(OC)ccc1Nc1nc(Nc2cc(CC)c(N3CCC(N4CCN(CCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2OC)ncc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C46H57ClN10O7S/c1-6-30-24-37(50-46-48-27-35(47)43(52-46)49-36-10-8-33(63-3)25-40(36)53(2)65(5,61)62)41(64-4)26-39(30)56-17-14-32(15-18-56)55-21-19-54(20-22-55)16-13-29-7-9-34-31(23-29)28-57(45(34)60)38-11-12-42(58)51-44(38)59/h7-10,23-27,32,38H,6,11-22,28H2,1-5H3,(H,51,58,59)(H2,48,49,50,52)/i2D3
• InChIKey: PAATUTXXXCAXHS-BMSJAHLVSA-N
• XLogP: 5.18
• TPSA: 181.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide?

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide (CID 171491601) 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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide.

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide?

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide is [2H]C([2H])([2H])N(c1cc(OC)ccc1Nc1nc(Nc2cc(CC)c(N3CCC(N4CCN(CCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2OC)ncc1Cl)S(C)(=O)=O.

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide?

The InChIKey is PAATUTXXXCAXHS-BMSJAHLVSA-N. The full InChI is InChI=1S/C46H57ClN10O7S/c1-6-30-24-37(50-46-48-27-35(47)43(52-46)49-36-10-8-33(63-3)25-40(36)53(2)65(5,61)62)41(64-4)26-39(30)56-17-14-32(15-18-56)55-21-19-54(20-22-55)16-13-29-7-9-34-31(23-29)28-57(45(34)60)38-11-12-42(58)51-44(38)59/h7-10,23-27,32,38H,6,11-22,28H2,1-5H3,(H,51,58,59)(H2,48,49,50,52)/i2D3.

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide?

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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide has a molecular weight of 932.56 g/mol, XLogP of 5.18, 16 rotatable bonds, 3 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-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide is sourced from PubChem (CID 171491601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).