1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea

C28H25N7O4 — CID 176565014

About 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea

1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea (PubChem CID 176565014) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
• PubChem CID: 176565014
• Molecular Formula: C28H25N7O4
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
• SMILES: CC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1cnc(-c2cccc(C#N)c2)cn1
• InChI: InChI=1S/C28H25N7O4/c1-28(2,23-14-30-21(13-31-23)17-5-3-4-16(10-17)12-29)34-27(39)32-19-6-7-20-18(11-19)15-35(26(20)38)22-8-9-24(36)33-25(22)37/h3-7,10-11,13-14,22H,8-9,15H2,1-2H3,(H2,32,34,39)(H,33,36,37)
• InChIKey: LJTWDGUAGLLJIY-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 157.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?

The IUPAC name of 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea (CID 176565014) is 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea.

What is the SMILES notation for 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?

The canonical SMILES for 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea is CC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1cnc(-c2cccc(C#N)c2)cn1.

What is the InChIKey of 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?

The InChIKey is LJTWDGUAGLLJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c1-28(2,23-14-30-21(13-31-23)17-5-3-4-16(10-17)12-29)34-27(39)32-19-6-7-20-18(11-19)15-35(26(20)38)22-8-9-24(36)33-25(22)37/h3-7,10-11,13-14,22H,8-9,15H2,1-2H3,(H2,32,34,39)(H,33,36,37).

What are the key properties of 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea?

1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea has a molecular weight of 523.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea is sourced from PubChem (CID 176565014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).