2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide

C45H55FN12O7 — CID 166632024

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide
SMILESCC(C)n1cnc2c(NCc3nc4cc(NCCCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c(F)cc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C45H55FN12O7/c1-27(2)57-26-50-39-40(54-45(55-41(39)57)56-18-20-64-21-19-56)49-24-35-51-31-22-29(46)30(23-32(31)52-35)47-16-9-7-5-3-4-6-8-10-17-48-37(60)25-65-34-13-11-12-28-38(34)44(63)58(43(28)62)33-14-15-36(59)53-42(33)61/h11-13,22-23,26-27,33,47H,3-10,14-21,24-25H2,1-2H3,(H,48,60)(H,51,52)(H,49,54,55)(H,53,59,61)
InChIKeyNKPHVUBPIOSUEX-UHFFFAOYSA-N
MW895.01 g/mol
LogP5.00
Rot. Bonds21

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide (PubChem CID 166632024) has the molecular formula C45H55FN12O7 and a molecular weight of 895.01 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide
PubChem CID166632024
Molecular FormulaC45H55FN12O7
Molecular Weight895.01 g/mol
Exact Mass894.43
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide
SMILESCC(C)n1cnc2c(NCc3nc4cc(NCCCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c(F)cc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C45H55FN12O7/c1-27(2)57-26-50-39-40(54-45(55-41(39)57)56-18-20-64-21-19-56)49-24-35-51-31-22-29(46)30(23-32(31)52-35)47-16-9-7-5-3-4-6-8-10-17-48-37(60)25-65-34-13-11-12-28-38(34)44(63)58(43(28)62)33-14-15-36(59)53-42(33)61/h11-13,22-23,26-27,33,47H,3-10,14-21,24-25H2,1-2H3,(H,48,60)(H,51,52)(H,49,54,55)(H,53,59,61)
InChIKeyNKPHVUBPIOSUEX-UHFFFAOYSA-N
XLogP5.00
TPSA230.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.01
LogP ≤ 55.00
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-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]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-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide (CID 166632024) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide is CC(C)n1cnc2c(NCc3nc4cc(NCCCCCCCCCCNC(=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-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide?
The InChIKey is NKPHVUBPIOSUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN12O7/c1-27(2)57-26-50-39-40(54-45(55-41(39)57)56-18-20-64-21-19-56)49-24-35-51-31-22-29(46)30(23-32(31)52-35)47-16-9-7-5-3-4-6-8-10-17-48-37(60)25-65-34-13-11-12-28-38(34)44(63)58(43(28)62)33-14-15-36(59)53-42(33)61/h11-13,22-23,26-27,33,47H,3-10,14-21,24-25H2,1-2H3,(H,48,60)(H,51,52)(H,49,54,55)(H,53,59,61).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide?
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide has a molecular weight of 895.01 g/mol, XLogP of 5.00, 21 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-[10-[[6-fluoro-2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazol-5-yl]amino]decyl]acetamide is sourced from PubChem (CID 166632024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).