(3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C28H25N7O3 — CID 58314222

About (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314222) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314222
• Molecular Formula: C28H25N7O3
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.20
• IUPAC Name: (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(=O)c1cccc(-c2ccccc2CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
• InChI: InChI=1S/C28H25N7O3/c1-16(36)17-6-4-7-18(11-17)23-8-3-2-5-19(23)14-29-27-33-25-21(12-20-13-24(37)32-26(20)38)15-30-35(25)28(34-27)31-22-9-10-22/h2-8,11-12,15,22H,9-10,13-14H2,1H3,(H,32,37,38)(H2,29,31,33,34)/b20-12+
• InChIKey: WXPFIYCPJVCYID-UDWIEESQSA-N
• XLogP: 3.61
• TPSA: 130.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314222) is (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC(=O)c1cccc(-c2ccccc2CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.

What is the InChIKey of (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is WXPFIYCPJVCYID-UDWIEESQSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-16(36)17-6-4-7-18(11-17)23-8-3-2-5-19(23)14-29-27-33-25-21(12-20-13-24(37)32-26(20)38)15-30-35(25)28(34-27)31-22-9-10-22/h2-8,11-12,15,22H,9-10,13-14H2,1H3,(H,32,37,38)(H2,29,31,33,34)/b20-12+.

What are the key properties of (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 507.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).