4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

C30H27FN6O4S — CID 168858817

About 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 168858817) has the molecular formula C30H27FN6O4S and a molecular weight of 586.65 g/mol. Its IUPAC name is 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 168858817
• Molecular Formula: C30H27FN6O4S
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.18
• IUPAC Name: 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCC(Sc3ncc(COc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)cn3)CC2)c(F)c1
• InChI: InChI=1S/C30H27FN6O4S/c31-23-12-18(13-32)4-5-24(23)36-10-8-20(9-11-36)42-30-33-14-19(15-34-30)17-41-26-3-1-2-21-22(26)16-37(29(21)40)25-6-7-27(38)35-28(25)39/h1-5,12,14-15,20,25H,6-11,16-17H2,(H,35,38,39)/t25-/m1/s1
• InChIKey: WHDFYYGIAVOVOV-RUZDIDTESA-N
• XLogP: 3.59
• TPSA: 128.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (CID 168858817) is 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCC(Sc3ncc(COc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)cn3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The InChIKey is WHDFYYGIAVOVOV-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27FN6O4S/c31-23-12-18(13-32)4-5-24(23)36-10-8-20(9-11-36)42-30-33-14-19(15-34-30)17-41-26-3-1-2-21-22(26)16-37(29(21)40)25-6-7-27(38)35-28(25)39/h1-5,12,14-15,20,25H,6-11,16-17H2,(H,35,38,39)/t25-/m1/s1.

What are the key properties of 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 586.65 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 168858817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).