(3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H24N8O2 — CID 58313750

About (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313750) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58313750
• Molecular Formula: C19H24N8O2
• Molecular Weight: 396.46 g/mol
• Exact Mass: 396.20
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CN1CCC(N(C)c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)C1
• InChI: InChI=1S/C19H24N8O2/c1-25-6-5-14(10-25)26(2)18-23-16-12(7-11-8-15(28)22-17(11)29)9-20-27(16)19(24-18)21-13-3-4-13/h7,9,13-14H,3-6,8,10H2,1-2H3,(H,21,23,24)(H,22,28,29)/b11-7+
• InChIKey: BRCNEOAOJSVYEI-YRNVUSSQSA-N
• XLogP: 0.27
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.46
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	2
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-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313750) is (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN1CCC(N(C)c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)C1.

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

The InChIKey is BRCNEOAOJSVYEI-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-25-6-5-14(10-25)26(2)18-23-16-12(7-11-8-15(28)22-17(11)29)9-20-27(16)19(24-18)21-13-3-4-13/h7,9,13-14H,3-6,8,10H2,1-2H3,(H,21,23,24)(H,22,28,29)/b11-7+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 396.46 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).