2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide

C39H48N8O8 — CID 177188377

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide (PubChem CID 177188377) has the molecular formula C39H48N8O8 and a molecular weight of 756.86 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide
• PubChem CID: 177188377
• Molecular Formula: C39H48N8O8
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.36
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide
• SMILES: COc1ccc(Nc2nc(C)cc(NCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)cc1OCCCN1CCCC1
• InChI: InChI=1S/C39H48N8O8/c1-25-22-32(44-39(42-25)43-26-12-14-29(53-2)31(23-26)54-21-9-20-46-18-6-7-19-46)40-16-4-3-5-17-41-34(49)24-55-30-11-8-10-27-35(30)38(52)47(37(27)51)28-13-15-33(48)45-36(28)50/h8,10-12,14,22-23,28H,3-7,9,13,15-21,24H2,1-2H3,(H,41,49)(H,45,48,50)(H2,40,42,43,44)
• InChIKey: XXBYWQWAQFXLEX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 193.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide (CID 177188377) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide.

What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide?

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide is COc1ccc(Nc2nc(C)cc(NCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)cc1OCCCN1CCCC1.

What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide?

The InChIKey is XXBYWQWAQFXLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N8O8/c1-25-22-32(44-39(42-25)43-26-12-14-29(53-2)31(23-26)54-21-9-20-46-18-6-7-19-46)40-16-4-3-5-17-41-34(49)24-55-30-11-8-10-27-35(30)38(52)47(37(27)51)28-13-15-33(48)45-36(28)50/h8,10-12,14,22-23,28H,3-7,9,13,15-21,24H2,1-2H3,(H,41,49)(H,45,48,50)(H2,40,42,43,44).

What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide?

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide has a molecular weight of 756.86 g/mol, XLogP of 3.58, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-6-methylpyrimidin-4-yl]amino]pentyl]acetamide is sourced from PubChem (CID 177188377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).