2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C48H58N12O6 — CID 162645650

IUPAC2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCN(CCOCCOCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H58N12O6/c1-56(32-43(62)52-39-13-7-12-37-38(39)31-59(46(37)64)41-18-19-42(61)54-45(41)63)24-26-65-28-29-66-27-25-57-20-22-58(23-21-57)35-16-14-34(15-17-35)50-47-49-30-40-44(55-47)60(36-10-5-6-11-36)48(53-40)51-33-8-3-2-4-9-33/h2-4,7-9,12-17,30,36,41H,5-6,10-11,18-29,31-32H2,1H3,(H,51,53)(H,52,62)(H,49,50,55)(H,54,61,63)
InChIKeyWHRASSDAJIPBAF-UHFFFAOYSA-N
MW899.07 g/mol
LogP4.92
Rot. Bonds19

About 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 162645650) has the molecular formula C48H58N12O6 and a molecular weight of 899.07 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
PubChem CID162645650
Molecular FormulaC48H58N12O6
Molecular Weight899.07 g/mol
Exact Mass898.46
IUPAC Name2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCN(CCOCCOCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H58N12O6/c1-56(32-43(62)52-39-13-7-12-37-38(39)31-59(46(37)64)41-18-19-42(61)54-45(41)63)24-26-65-28-29-66-27-25-57-20-22-58(23-21-57)35-16-14-34(15-17-35)50-47-49-30-40-44(55-47)60(36-10-5-6-11-36)48(53-40)51-33-8-3-2-4-9-33/h2-4,7-9,12-17,30,36,41H,5-6,10-11,18-29,31-32H2,1H3,(H,51,53)(H,52,62)(H,49,50,55)(H,54,61,63)
InChIKeyWHRASSDAJIPBAF-UHFFFAOYSA-N
XLogP4.92
TPSA191.42 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.07
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 162645650) is 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is CN(CCOCCOCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
The InChIKey is WHRASSDAJIPBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N12O6/c1-56(32-43(62)52-39-13-7-12-37-38(39)31-59(46(37)64)41-18-19-42(61)54-45(41)63)24-26-65-28-29-66-27-25-57-20-22-58(23-21-57)35-16-14-34(15-17-35)50-47-49-30-40-44(55-47)60(36-10-5-6-11-36)48(53-40)51-33-8-3-2-4-9-33/h2-4,7-9,12-17,30,36,41H,5-6,10-11,18-29,31-32H2,1H3,(H,51,53)(H,52,62)(H,49,50,55)(H,54,61,63).
What are the key properties of 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 899.07 g/mol, XLogP of 4.92, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 162645650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).