2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

C45H48F2N14O5 — CID 155567647

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 155567647) has the molecular formula C45H48F2N14O5 and a molecular weight of 902.97 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 155567647
• Molecular Formula: C45H48F2N14O5
• Molecular Weight: 902.97 g/mol
• Exact Mass: 902.39
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(Cc6cn(CCOCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)nn6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C45H48F2N14O5/c1-26(2)60-27(3)51-41-32(46)19-29(20-36(41)60)40-33(47)22-50-45(54-40)52-37-9-7-28(21-49-37)23-57-12-14-58(15-13-57)24-30-25-59(56-55-30)16-18-66-17-11-48-34-6-4-5-31-39(34)44(65)61(43(31)64)35-8-10-38(62)53-42(35)63/h4-7,9,19-22,25-26,35,48H,8,10-18,23-24H2,1-3H3,(H,53,62,63)(H,49,50,52,54)
• InChIKey: HYZNVNZFNOPQLO-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 210.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.97
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (CID 155567647) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(Cc6cn(CCOCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)nn6)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is HYZNVNZFNOPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N14O5/c1-26(2)60-27(3)51-41-32(46)19-29(20-36(41)60)40-33(47)22-50-45(54-40)52-37-9-7-28(21-49-37)23-57-12-14-58(15-13-57)24-30-25-59(56-55-30)16-18-66-17-11-48-34-6-4-5-31-39(34)44(65)61(43(31)64)35-8-10-38(62)53-42(35)63/h4-7,9,19-22,25-26,35,48H,8,10-18,23-24H2,1-3H3,(H,53,62,63)(H,49,50,52,54).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 902.97 g/mol, XLogP of 4.24, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 155567647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).