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

C47H55N11O4 — CID 162648431

IUPAC8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H55N11O4/c59-41(51-38-17-11-16-36-37(38)31-57(45(36)62)40-23-24-42(60)53-44(40)61)18-7-2-1-3-10-25-55-26-28-56(29-27-55)34-21-19-33(20-22-34)49-46-48-30-39-43(54-46)58(35-14-8-9-15-35)47(52-39)50-32-12-5-4-6-13-32/h4-6,11-13,16-17,19-22,30,35,40H,1-3,7-10,14-15,18,23-29,31H2,(H,50,52)(H,51,59)(H,48,49,54)(H,53,60,61)
InChIKeyTWTFDTRUNNZWOY-UHFFFAOYSA-N
MW838.03 g/mol
LogP7.29
Rot. Bonds16

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

8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide (PubChem CID 162648431) has the molecular formula C47H55N11O4 and a molecular weight of 838.03 g/mol. Its IUPAC name is 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide.

Molecular Properties

Compound Name8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
PubChem CID162648431
Molecular FormulaC47H55N11O4
Molecular Weight838.03 g/mol
Exact Mass837.44
IUPAC Name8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H55N11O4/c59-41(51-38-17-11-16-36-37(38)31-57(45(36)62)40-23-24-42(60)53-44(40)61)18-7-2-1-3-10-25-55-26-28-56(29-27-55)34-21-19-33(20-22-34)49-46-48-30-39-43(54-46)58(35-14-8-9-15-35)47(52-39)50-32-12-5-4-6-13-32/h4-6,11-13,16-17,19-22,30,35,40H,1-3,7-10,14-15,18,23-29,31H2,(H,50,52)(H,51,59)(H,48,49,54)(H,53,60,61)
InChIKeyTWTFDTRUNNZWOY-UHFFFAOYSA-N
XLogP7.29
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.03
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The IUPAC name of 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide (CID 162648431) is 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide.
What is the SMILES notation for 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The canonical SMILES for 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide is O=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The InChIKey is TWTFDTRUNNZWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N11O4/c59-41(51-38-17-11-16-36-37(38)31-57(45(36)62)40-23-24-42(60)53-44(40)61)18-7-2-1-3-10-25-55-26-28-56(29-27-55)34-21-19-33(20-22-34)49-46-48-30-39-43(54-46)58(35-14-8-9-15-35)47(52-39)50-32-12-5-4-6-13-32/h4-6,11-13,16-17,19-22,30,35,40H,1-3,7-10,14-15,18,23-29,31H2,(H,50,52)(H,51,59)(H,48,49,54)(H,53,60,61).
What are the key properties of 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide has a molecular weight of 838.03 g/mol, XLogP of 7.29, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide is sourced from PubChem (CID 162648431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).