7-[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]heptanamide

C46H53N11O4 — CID 162653017

IUPAC7-[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]heptanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C46H53N11O4/c58-40(50-37-16-10-15-35-36(37)30-56(44(35)61)39-22-23-41(59)52-43(39)60)17-6-1-2-9-24-54-25-27-55(28-26-54)33-20-18-32(19-21-33)48-45-47-29-38-42(53-45)57(34-13-7-8-14-34)46(51-38)49-31-11-4-3-5-12-31/h3-5,10-12,15-16,18-21,29,34,39H,1-2,6-9,13-14,17,22-28,30H2,(H,49,51)(H,50,58)(H,47,48,53)(H,52,59,60)
InChIKeyWHKCGHLFWIJUOU-UHFFFAOYSA-N
MW824.00 g/mol
LogP6.90
Rot. Bonds15

About 7-[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]heptanamide

7-[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]heptanamide (PubChem CID 162653017) has the molecular formula C46H53N11O4 and a molecular weight of 824.00 g/mol. Its IUPAC name is 7-[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]heptanamide.

Molecular Properties

Compound Name7-[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]heptanamide
PubChem CID162653017
Molecular FormulaC46H53N11O4
Molecular Weight824.00 g/mol
Exact Mass823.43
IUPAC Name7-[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]heptanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C46H53N11O4/c58-40(50-37-16-10-15-35-36(37)30-56(44(35)61)39-22-23-41(59)52-43(39)60)17-6-1-2-9-24-54-25-27-55(28-26-54)33-20-18-32(19-21-33)48-45-47-29-38-42(53-45)57(34-13-7-8-14-34)46(51-38)49-31-11-4-3-5-12-31/h3-5,10-12,15-16,18-21,29,34,39H,1-2,6-9,13-14,17,22-28,30H2,(H,49,51)(H,50,58)(H,47,48,53)(H,52,59,60)
InChIKeyWHKCGHLFWIJUOU-UHFFFAOYSA-N
XLogP6.90
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.00
LogP ≤ 56.90
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'}

Analyze 7-[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]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[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]heptanamide?
The IUPAC name of 7-[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]heptanamide (CID 162653017) is 7-[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]heptanamide.
What is the SMILES notation for 7-[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]heptanamide?
The canonical SMILES for 7-[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]heptanamide is O=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 7-[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]heptanamide?
The InChIKey is WHKCGHLFWIJUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N11O4/c58-40(50-37-16-10-15-35-36(37)30-56(44(35)61)39-22-23-41(59)52-43(39)60)17-6-1-2-9-24-54-25-27-55(28-26-54)33-20-18-32(19-21-33)48-45-47-29-38-42(53-45)57(34-13-7-8-14-34)46(51-38)49-31-11-4-3-5-12-31/h3-5,10-12,15-16,18-21,29,34,39H,1-2,6-9,13-14,17,22-28,30H2,(H,49,51)(H,50,58)(H,47,48,53)(H,52,59,60).
What are the key properties of 7-[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]heptanamide?
7-[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]heptanamide has a molecular weight of 824.00 g/mol, XLogP of 6.90, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[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]heptanamide is sourced from PubChem (CID 162653017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).