3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C22H24Cl2N6O2S — CID 176674630

About 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674630) has the molecular formula C22H24Cl2N6O2S and a molecular weight of 507.45 g/mol. Its IUPAC name is 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674630
• Molecular Formula: C22H24Cl2N6O2S
• Molecular Weight: 507.45 g/mol
• Exact Mass: 506.11
• IUPAC Name: 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4CCN(c5ncnc(Cl)c5Cl)CC4)cc3C2S)C(=O)N1
• InChI: InChI=1S/C22H24Cl2N6O2S/c23-18-19(24)25-12-26-20(18)29-7-5-28(6-8-29)10-13-1-2-14-11-30(22(33)15(14)9-13)16-3-4-17(31)27-21(16)32/h1-2,9,12,16,22,33H,3-8,10-11H2,(H,27,31,32)
• InChIKey: MVWGPCHXSUXOCH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 81.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674630) is 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCN(c5ncnc(Cl)c5Cl)CC4)cc3C2S)C(=O)N1.

What is the InChIKey of 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MVWGPCHXSUXOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O2S/c23-18-19(24)25-12-26-20(18)29-7-5-28(6-8-29)10-13-1-2-14-11-30(22(33)15(14)9-13)16-3-4-17(31)27-21(16)32/h1-2,9,12,16,22,33H,3-8,10-11H2,(H,27,31,32).

What are the key properties of 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 507.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).