4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H57N13O8 — CID 155561467

About 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155561467) has the molecular formula C48H57N13O8 and a molecular weight of 944.07 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155561467
• Molecular Formula: C48H57N13O8
• Molecular Weight: 944.07 g/mol
• Exact Mass: 943.45
• IUPAC Name: 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CN5CCN(c6ccc(Nc7ncc8c(C)c(C(C)=O)c(=O)n(C9CCCC9)c8n7)nc6)CC5)nn4)c3C2=O)C1=O
• InChI: InChI=1S/C48H57N13O8/c1-4-59-40(63)15-13-38(45(59)65)61-44(64)35-10-7-11-37(42(35)47(61)67)49-16-22-68-24-25-69-23-21-58-29-32(54-55-58)28-56-17-19-57(20-18-56)34-12-14-39(50-26-34)52-48-51-27-36-30(2)41(31(3)62)46(66)60(43(36)53-48)33-8-5-6-9-33/h7,10-12,14,26-27,29,33,38,49H,4-6,8-9,13,15-25,28H2,1-3H3,(H,50,51,52,53)
• InChIKey: OJMMAAGYCMHIKE-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 232.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.07
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155561467) is 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CN5CCN(c6ccc(Nc7ncc8c(C)c(C(C)=O)c(=O)n(C9CCCC9)c8n7)nc6)CC5)nn4)c3C2=O)C1=O.

What is the InChIKey of 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OJMMAAGYCMHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N13O8/c1-4-59-40(63)15-13-38(45(59)65)61-44(64)35-10-7-11-37(42(35)47(61)67)49-16-22-68-24-25-69-23-21-58-29-32(54-55-58)28-56-17-19-57(20-18-56)34-12-14-39(50-26-34)52-48-51-27-36-30(2)41(31(3)62)46(66)60(43(36)53-48)33-8-5-6-9-33/h7,10-12,14,26-27,29,33,38,49H,4-6,8-9,13,15-25,28H2,1-3H3,(H,50,51,52,53).

What are the key properties of 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 944.07 g/mol, XLogP of 3.75, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155561467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).