3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C25H28N8O3 — CID 76722024

About 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 76722024) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 76722024
• Molecular Formula: C25H28N8O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.23
• IUPAC Name: 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1CC(=Cc2cnn3c(Nc4ccccc4)nc(N4CCC(N5CCOCC5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C25H28N8O3/c34-21-15-17(23(35)28-21)14-18-16-26-33-22(18)29-24(30-25(33)27-19-4-2-1-3-5-19)32-8-6-20(7-9-32)31-10-12-36-13-11-31/h1-5,14,16,20H,6-13,15H2,(H,27,29,30)(H,28,34,35)
• InChIKey: JLLHIFBHPROKJQ-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 76722024) is 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cnn3c(Nc4ccccc4)nc(N4CCC(N5CCOCC5)CC4)nc23)C(=O)N1.

What is the InChIKey of 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is JLLHIFBHPROKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c34-21-15-17(23(35)28-21)14-18-16-26-33-22(18)29-24(30-25(33)27-19-4-2-1-3-5-19)32-8-6-20(7-9-32)31-10-12-36-13-11-31/h1-5,14,16,20H,6-13,15H2,(H,27,29,30)(H,28,34,35).

What are the key properties of 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 488.55 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 76722024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).