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

C50H62N12O7 — CID 162649025

IUPAC2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCN(CCOCCOCCOCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C50H62N12O7/c1-58(34-45(64)54-41-13-7-12-39-40(41)33-61(48(39)66)43-18-19-44(63)56-47(43)65)24-26-67-28-30-69-31-29-68-27-25-59-20-22-60(23-21-59)37-16-14-36(15-17-37)52-49-51-32-42-46(57-49)62(38-10-5-6-11-38)50(55-42)53-35-8-3-2-4-9-35/h2-4,7-9,12-17,32,38,43H,5-6,10-11,18-31,33-34H2,1H3,(H,53,55)(H,54,64)(H,51,52,57)(H,56,63,65)
InChIKeyYTBOHZLAPNSENZ-UHFFFAOYSA-N
MW943.12 g/mol
LogP4.93
Rot. Bonds22

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

2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 162649025) has the molecular formula C50H62N12O7 and a molecular weight of 943.12 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
PubChem CID162649025
Molecular FormulaC50H62N12O7
Molecular Weight943.12 g/mol
Exact Mass942.49
IUPAC Name2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCN(CCOCCOCCOCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C50H62N12O7/c1-58(34-45(64)54-41-13-7-12-39-40(41)33-61(48(39)66)43-18-19-44(63)56-47(43)65)24-26-67-28-30-69-31-29-68-27-25-59-20-22-60(23-21-59)37-16-14-36(15-17-37)52-49-51-32-42-46(57-49)62(38-10-5-6-11-38)50(55-42)53-35-8-3-2-4-9-35/h2-4,7-9,12-17,32,38,43H,5-6,10-11,18-31,33-34H2,1H3,(H,53,55)(H,54,64)(H,51,52,57)(H,56,63,65)
InChIKeyYTBOHZLAPNSENZ-UHFFFAOYSA-N
XLogP4.93
TPSA200.65 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.12
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 162649025) is 2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is CN(CCOCCOCCOCCN1CCN(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-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
The InChIKey is YTBOHZLAPNSENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N12O7/c1-58(34-45(64)54-41-13-7-12-39-40(41)33-61(48(39)66)43-18-19-44(63)56-47(43)65)24-26-67-28-30-69-31-29-68-27-25-59-20-22-60(23-21-59)37-16-14-36(15-17-37)52-49-51-32-42-46(57-49)62(38-10-5-6-11-38)50(55-42)53-35-8-3-2-4-9-35/h2-4,7-9,12-17,32,38,43H,5-6,10-11,18-31,33-34H2,1H3,(H,53,55)(H,54,64)(H,51,52,57)(H,56,63,65).
What are the key properties of 2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 943.12 g/mol, XLogP of 4.93, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 162649025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).