tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid

C90H116N18O22S — CID 161165416

About tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid

tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid (PubChem CID 161165416) has the molecular formula C90H116N18O22S and a molecular weight of 1834.09 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid
• PubChem CID: 161165416
• Molecular Formula: C90H116N18O22S
• Molecular Weight: 1834.09 g/mol
• Exact Mass: 1832.82
• IUPAC Name: tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid
• SMILES: C.COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCOCCOCCOc3ccc5c(c3)C(=O)N(C(CCC(=O)OC(C)(C)C)C(N)=O)C5=O)n4C(C)C)n2)CC1.COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCOCCOCCOc3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5=O)n4C(C)C)n2)CC1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C43H57N9O10.C39H47N9O9.C7H8O3S.CH4/c1-27(2)51-34-24-36(48-35-11-14-45-42(49-35)50-15-12-28(57-6)13-16-50)46-25-32(34)47-37(51)26-60-20-19-58-17-18-59-21-22-61-29-7-8-30-31(23-29)41(56)52(40(30)55)33(39(44)54)9-10-38(53)62-43(3,4)5;1-24(2)47-31-21-33(43-32-8-11-40-39(44-32)46-12-9-25(53-3)10-13-46)41-22-29(31)42-34(47)23-56-17-16-54-14-15-55-18-19-57-26-4-5-27-28(20-26)38(52)48(37(27)51)30-6-7-35(49)45-36(30)50;1-6-2-4-7(5-3-6)11(8,9)10;/h7-8,11,14,23-25,27-28,33H,9-10,12-13,15-22,26H2,1-6H3,(H2,44,54)(H,45,46,48,49);4-5,8,11,20-22,24-25,30H,6-7,9-10,12-19,23H2,1-3H3,(H,45,49,50)(H,40,41,43,44);2-5H,1H3,(H,8,9,10);1H4
• InChIKey: UDXLHNMBUAKAQO-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 480.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 41
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.09
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid?

The IUPAC name of tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid (CID 161165416) is tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid.

What is the SMILES notation for tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid?

The canonical SMILES for tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid is C.COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCOCCOCCOc3ccc5c(c3)C(=O)N(C(CCC(=O)OC(C)(C)C)C(N)=O)C5=O)n4C(C)C)n2)CC1.COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCOCCOCCOc3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5=O)n4C(C)C)n2)CC1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid?

The InChIKey is UDXLHNMBUAKAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N9O10.C39H47N9O9.C7H8O3S.CH4/c1-27(2)51-34-24-36(48-35-11-14-45-42(49-35)50-15-12-28(57-6)13-16-50)46-25-32(34)47-37(51)26-60-20-19-58-17-18-59-21-22-61-29-7-8-30-31(23-29)41(56)52(40(30)55)33(39(44)54)9-10-38(53)62-43(3,4)5;1-24(2)47-31-21-33(43-32-8-11-40-39(44-32)46-12-9-25(53-3)10-13-46)41-22-29(31)42-34(47)23-56-17-16-54-14-15-55-18-19-57-26-4-5-27-28(20-26)38(52)48(37(27)51)30-6-7-35(49)45-36(30)50;1-6-2-4-7(5-3-6)11(8,9)10;/h7-8,11,14,23-25,27-28,33H,9-10,12-13,15-22,26H2,1-6H3,(H2,44,54)(H,45,46,48,49);4-5,8,11,20-22,24-25,30H,6-7,9-10,12-19,23H2,1-3H3,(H,45,49,50)(H,40,41,43,44);2-5H,1H3,(H,8,9,10);1H4.

What are the key properties of tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid?

tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid has a molecular weight of 1834.09 g/mol, XLogP of 9.43, 41 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-amino-4-[5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanoate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 161165416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).