3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H49FN8O6S — CID 167136431

IUPAC3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCCCCCCc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)c4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H49FN8O6S/c43-34-24-33-29(26-50(41(33)55)36-14-15-37(52)47-40(36)54)23-35(34)44-19-6-2-1-3-8-27-9-7-12-32(22-27)58(56,57)49-20-17-30(18-21-49)46-42-45-25-28-13-16-38(53)51(39(28)48-42)31-10-4-5-11-31/h7,9,12-13,16,22-25,30-31,36,44H,1-6,8,10-11,14-15,17-21,26H2,(H,45,46,48)(H,47,52,54)
InChIKeyZSRFSBBTRJTPBP-UHFFFAOYSA-N
MW812.97 g/mol
LogP5.29
Rot. Bonds14

About 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167136431) has the molecular formula C42H49FN8O6S and a molecular weight of 812.97 g/mol. Its IUPAC name is 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167136431
Molecular FormulaC42H49FN8O6S
Molecular Weight812.97 g/mol
Exact Mass812.35
IUPAC Name3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCCCCCCc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)c4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H49FN8O6S/c43-34-24-33-29(26-50(41(33)55)36-14-15-37(52)47-40(36)54)23-35(34)44-19-6-2-1-3-8-27-9-7-12-32(22-27)58(56,57)49-20-17-30(18-21-49)46-42-45-25-28-13-16-38(53)51(39(28)48-42)31-10-4-5-11-31/h7,9,12-13,16,22-25,30-31,36,44H,1-6,8,10-11,14-15,17-21,26H2,(H,45,46,48)(H,47,52,54)
InChIKeyZSRFSBBTRJTPBP-UHFFFAOYSA-N
XLogP5.29
TPSA175.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[2-[3-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenoxy]azetidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164557307
3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176596313
3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171565787
3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164557280
4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidine-1-sulfonyl chloride
CID 164557559
8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904007
8-cyclopentyl-2-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166903959
8-cyclopentyl-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253050
8-cyclohexyl-2-(cyclohexylamino)pyrido[2,3-d]pyrimidin-7-one
CID 18375181
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[8-(2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione
CID 169257549
7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586437
3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309822

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167136431) is 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCCCCCCc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)c4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZSRFSBBTRJTPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN8O6S/c43-34-24-33-29(26-50(41(33)55)36-14-15-37(52)47-40(36)54)23-35(34)44-19-6-2-1-3-8-27-9-7-12-32(22-27)58(56,57)49-20-17-30(18-21-49)46-42-45-25-28-13-16-38(53)51(39(28)48-42)31-10-4-5-11-31/h7,9,12-13,16,22-25,30-31,36,44H,1-6,8,10-11,14-15,17-21,26H2,(H,45,46,48)(H,47,52,54).
What are the key properties of 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 812.97 g/mol, XLogP of 5.29, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]hexylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167136431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).