2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

C31H32N6O5 — CID 160991539

About 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (PubChem CID 160991539) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 160991539
• Molecular Formula: C31H32N6O5
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.24
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)CC2)ncn1
• InChI: InChI=1S/C31H32N6O5/c1-42-28-16-27(33-19-34-28)36-13-11-35(12-14-36)18-21-7-5-20(6-8-21)17-32-24-4-2-3-23-29(24)31(41)37(30(23)40)25-10-9-22(38)15-26(25)39/h2-8,16,19,25,32H,9-15,17-18H2,1H3
• InChIKey: TURQFSJKJAIPNY-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (CID 160991539) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is COc1cc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)CC2)ncn1.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The InChIKey is TURQFSJKJAIPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5/c1-42-28-16-27(33-19-34-28)36-13-11-35(12-14-36)18-21-7-5-20(6-8-21)17-32-24-4-2-3-23-29(24)31(41)37(30(23)40)25-10-9-22(38)15-26(25)39/h2-8,16,19,25,32H,9-15,17-18H2,1H3.

What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 568.63 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 160991539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).