3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H31N5O3S — CID 154689927

About 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689927) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154689927
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCCCCCCCCNc4ccncn4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H31N5O3S/c31-23-11-10-20(24(32)29-23)30-16-19-18(25(30)33)8-7-9-21(19)34-15-6-4-2-1-3-5-13-27-22-12-14-26-17-28-22/h7-9,12,14,17,20H,1-6,10-11,13,15-16H2,(H,26,27,28)(H,29,31,32)
• InChIKey: VKPZEVNDTXUBAN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689927) is 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCCCNc4ccncn4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VKPZEVNDTXUBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c31-23-11-10-20(24(32)29-23)30-16-19-18(25(30)33)8-7-9-21(19)34-15-6-4-2-1-3-5-13-27-22-12-14-26-17-28-22/h7-9,12,14,17,20H,1-6,10-11,13,15-16H2,(H,26,27,28)(H,29,31,32).

What are the key properties of 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 481.62 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).