2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide

C43H51FN12O7 — CID 164516827

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide
SMILESCC(C)n1cnc2c(NCc3nc4cc(NCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c(F)cc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C43H51FN12O7/c1-25(2)55-24-48-37-38(52-43(53-39(37)55)54-16-18-62-19-17-54)47-22-33-49-29-20-27(44)28(21-30(29)50-33)45-14-7-5-3-4-6-8-15-46-35(58)23-63-32-11-9-10-26-36(32)42(61)56(41(26)60)31-12-13-34(57)51-40(31)59/h9-11,20-21,24-25,31,45H,3-8,12-19,22-23H2,1-2H3,(H,46,58)(H,49,50)(H,47,52,53)(H,51,57,59)
InChIKeyXZMGOWQHLJWQJN-UHFFFAOYSA-N
MW866.96 g/mol
LogP4.22
Rot. Bonds19

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide (PubChem CID 164516827) has the molecular formula C43H51FN12O7 and a molecular weight of 866.96 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide
PubChem CID164516827
Molecular FormulaC43H51FN12O7
Molecular Weight866.96 g/mol
Exact Mass866.40
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide
SMILESCC(C)n1cnc2c(NCc3nc4cc(NCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c(F)cc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C43H51FN12O7/c1-25(2)55-24-48-37-38(52-43(53-39(37)55)54-16-18-62-19-17-54)47-22-33-49-29-20-27(44)28(21-30(29)50-33)45-14-7-5-3-4-6-8-15-46-35(58)23-63-32-11-9-10-26-36(32)42(61)56(41(26)60)31-12-13-34(57)51-40(31)59/h9-11,20-21,24-25,31,45H,3-8,12-19,22-23H2,1-2H3,(H,46,58)(H,49,50)(H,47,52,53)(H,51,57,59)
InChIKeyXZMGOWQHLJWQJN-UHFFFAOYSA-N
XLogP4.22
TPSA230.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.96
LogP ≤ 54.22
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-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]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-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide (CID 164516827) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide is CC(C)n1cnc2c(NCc3nc4cc(NCCCCCCCCNC(=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-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide?
The InChIKey is XZMGOWQHLJWQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51FN12O7/c1-25(2)55-24-48-37-38(52-43(53-39(37)55)54-16-18-62-19-17-54)47-22-33-49-29-20-27(44)28(21-30(29)50-33)45-14-7-5-3-4-6-8-15-46-35(58)23-63-32-11-9-10-26-36(32)42(61)56(41(26)60)31-12-13-34(57)51-40(31)59/h9-11,20-21,24-25,31,45H,3-8,12-19,22-23H2,1-2H3,(H,46,58)(H,49,50)(H,47,52,53)(H,51,57,59).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide?
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide has a molecular weight of 866.96 g/mol, XLogP of 4.22, 19 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-[8-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]octyl]acetamide is sourced from PubChem (CID 164516827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).