2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide

C41H47FN12O7 — CID 166633642

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide
SMILESCC(C)n1cnc2c(NCc3nc4cc(NCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c(F)cc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C41H47FN12O7/c1-23(2)53-22-46-35-36(50-41(51-37(35)53)52-14-16-60-17-15-52)45-20-31-47-27-18-25(42)26(19-28(27)48-31)43-12-5-3-4-6-13-44-33(56)21-61-30-9-7-8-24-34(30)40(59)54(39(24)58)29-10-11-32(55)49-38(29)57/h7-9,18-19,22-23,29,43H,3-6,10-17,20-21H2,1-2H3,(H,44,56)(H,47,48)(H,45,50,51)(H,49,55,57)
InChIKeyDKHFQORSZZALIY-UHFFFAOYSA-N
MW838.90 g/mol
LogP3.44
Rot. Bonds17

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide (PubChem CID 166633642) has the molecular formula C41H47FN12O7 and a molecular weight of 838.90 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide
PubChem CID166633642
Molecular FormulaC41H47FN12O7
Molecular Weight838.90 g/mol
Exact Mass838.37
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide
SMILESCC(C)n1cnc2c(NCc3nc4cc(NCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c(F)cc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C41H47FN12O7/c1-23(2)53-22-46-35-36(50-41(51-37(35)53)52-14-16-60-17-15-52)45-20-31-47-27-18-25(42)26(19-28(27)48-31)43-12-5-3-4-6-13-44-33(56)21-61-30-9-7-8-24-34(30)40(59)54(39(24)58)29-10-11-32(55)49-38(29)57/h7-9,18-19,22-23,29,43H,3-6,10-17,20-21H2,1-2H3,(H,44,56)(H,47,48)(H,45,50,51)(H,49,55,57)
InChIKeyDKHFQORSZZALIY-UHFFFAOYSA-N
XLogP3.44
TPSA230.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.90
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide (CID 166633642) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide is CC(C)n1cnc2c(NCc3nc4cc(NCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c(F)cc4[nH]3)nc(N3CCOCC3)nc21.
What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide?
The InChIKey is DKHFQORSZZALIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN12O7/c1-23(2)53-22-46-35-36(50-41(51-37(35)53)52-14-16-60-17-15-52)45-20-31-47-27-18-25(42)26(19-28(27)48-31)43-12-5-3-4-6-13-44-33(56)21-61-30-9-7-8-24-34(30)40(59)54(39(24)58)29-10-11-32(55)49-38(29)57/h7-9,18-19,22-23,29,43H,3-6,10-17,20-21H2,1-2H3,(H,44,56)(H,47,48)(H,45,50,51)(H,49,55,57).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide?
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide has a molecular weight of 838.90 g/mol, XLogP of 3.44, 17 rotatable bonds, 5 hydrogen bond donors, and 15 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-[6-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]hexyl]acetamide is sourced from PubChem (CID 166633642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).