2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C27H22N6O5 — CID 156698693

About 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 156698693) has the molecular formula C27H22N6O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 156698693
• Molecular Formula: C27H22N6O5
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: NC(=O)C(Nc1ccnc(-c2cc3ccccc3o2)n1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C27H22N6O5/c28-24(35)23(30-21-10-11-29-25(31-21)20-12-14-4-1-2-7-19(14)38-20)15-5-3-6-16-17(15)13-33(27(16)37)18-8-9-22(34)32-26(18)36/h1-7,10-12,18,23H,8-9,13H2,(H2,28,35)(H,29,30,31)(H,32,34,36)
• InChIKey: FWJBTOZYPVGFNQ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 160.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The IUPAC name of 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 156698693) is 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

What is the SMILES notation for 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The canonical SMILES for 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is NC(=O)C(Nc1ccnc(-c2cc3ccccc3o2)n1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The InChIKey is FWJBTOZYPVGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O5/c28-24(35)23(30-21-10-11-29-25(31-21)20-12-14-4-1-2-7-19(14)38-20)15-5-3-6-16-17(15)13-33(27(16)37)18-8-9-22(34)32-26(18)36/h1-7,10-12,18,23H,8-9,13H2,(H2,28,35)(H,29,30,31)(H,32,34,36).

What are the key properties of 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 510.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 156698693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).