2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione

C46H52N10O6 — CID 146888239

About 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 146888239) has the molecular formula C46H52N10O6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
• PubChem CID: 146888239
• Molecular Formula: C46H52N10O6
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.41
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)cc3)n4C(C)C)n2)CC1
• InChI: InChI=1S/C46H52N10O6/c1-29(2)55-39-26-42(50-41-12-15-47-46(51-41)54-16-13-33(61-3)14-17-54)48-27-37(39)49-43(55)31-6-4-30(5-7-31)28-53-20-18-52(19-21-53)22-23-62-34-9-10-35-36(25-34)45(60)56(44(35)59)38-11-8-32(57)24-40(38)58/h4-7,9-10,12,15,25-27,29,33,38H,8,11,13-14,16-24,28H2,1-3H3,(H,47,48,50,51)
• InChIKey: SXYRZYHYQYMQMX-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 168.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (CID 146888239) is 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)cc3)n4C(C)C)n2)CC1.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

The InChIKey is SXYRZYHYQYMQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N10O6/c1-29(2)55-39-26-42(50-41-12-15-47-46(51-41)54-16-13-33(61-3)14-17-54)48-27-37(39)49-43(55)31-6-4-30(5-7-31)28-53-20-18-52(19-21-53)22-23-62-34-9-10-35-36(25-34)45(60)56(44(35)59)38-11-8-32(57)24-40(38)58/h4-7,9-10,12,15,25-27,29,33,38H,8,11,13-14,16-24,28H2,1-3H3,(H,47,48,50,51).

What are the key properties of 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 840.99 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 146888239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).