3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H50FN11O3 — CID 168872416

IUPAC3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(C5CCN(c6ccc(Nc7ncc8nc(Nc9ccccc9)n(C9CCCC9)c8n7)cc6)CC5)CC4)cc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C45H50FN11O3/c46-36-25-29(24-30-28-56(43(60)40(30)36)38-14-15-39(58)51-42(38)59)27-53-20-22-55(23-21-53)34-16-18-54(19-17-34)33-12-10-32(11-13-33)48-44-47-26-37-41(52-44)57(35-8-4-5-9-35)45(50-37)49-31-6-2-1-3-7-31/h1-3,6-7,10-13,24-26,34-35,38H,4-5,8-9,14-23,27-28H2,(H,49,50)(H,47,48,52)(H,51,58,59)
InChIKeyGLTKIXDXNXSGMA-UHFFFAOYSA-N
MW811.97 g/mol
LogP6.12
Rot. Bonds10

About 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168872416) has the molecular formula C45H50FN11O3 and a molecular weight of 811.97 g/mol. Its IUPAC name is 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168872416
Molecular FormulaC45H50FN11O3
Molecular Weight811.97 g/mol
Exact Mass811.41
IUPAC Name3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(C5CCN(c6ccc(Nc7ncc8nc(Nc9ccccc9)n(C9CCCC9)c8n7)cc6)CC5)CC4)cc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C45H50FN11O3/c46-36-25-29(24-30-28-56(43(60)40(30)36)38-14-15-39(58)51-42(38)59)27-53-20-22-55(23-21-53)34-16-18-54(19-17-34)33-12-10-32(11-13-33)48-44-47-26-37-41(52-44)57(35-8-4-5-9-35)45(50-37)49-31-6-2-1-3-7-31/h1-3,6-7,10-13,24-26,34-35,38H,4-5,8-9,14-23,27-28H2,(H,49,50)(H,47,48,52)(H,51,58,59)
InChIKeyGLTKIXDXNXSGMA-UHFFFAOYSA-N
XLogP6.12
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.97
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871622
3-[6-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175543196
N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 168872275
3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175906453
3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829038
7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 168871489
N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 176674018
4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 168871966
3-[6-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871125
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586152
3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 172553768

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168872416) is 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(C5CCN(c6ccc(Nc7ncc8nc(Nc9ccccc9)n(C9CCCC9)c8n7)cc6)CC5)CC4)cc(F)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GLTKIXDXNXSGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50FN11O3/c46-36-25-29(24-30-28-56(43(60)40(30)36)38-14-15-39(58)51-42(38)59)27-53-20-22-55(23-21-53)34-16-18-54(19-17-34)33-12-10-32(11-13-33)48-44-47-26-37-41(52-44)57(35-8-4-5-9-35)45(50-37)49-31-6-2-1-3-7-31/h1-3,6-7,10-13,24-26,34-35,38H,4-5,8-9,14-23,27-28H2,(H,49,50)(H,47,48,52)(H,51,58,59).
What are the key properties of 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 811.97 g/mol, XLogP of 6.12, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168872416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).