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

C19H24N8O4S — CID 58314110

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

(3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314110) has the molecular formula C19H24N8O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314110
• Molecular Formula: C19H24N8O4S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.16
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCCS(=O)(=O)N4CCCC4)nc23)C(=O)N1
• InChI: InChI=1S/C19H24N8O4S/c28-15-10-12(17(29)23-15)9-13-11-21-27-16(13)24-18(25-19(27)22-14-3-4-14)20-5-8-32(30,31)26-6-1-2-7-26/h9,11,14H,1-8,10H2,(H,23,28,29)(H2,20,22,24,25)/b12-9+
• InChIKey: DLJATUYDAUUZNK-FMIVXFBMSA-N
• XLogP: -0.03
• TPSA: 150.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	3
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 (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314110) is (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)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-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCCS(=O)(=O)N4CCCC4)nc23)C(=O)N1.

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

The InChIKey is DLJATUYDAUUZNK-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H24N8O4S/c28-15-10-12(17(29)23-15)9-13-11-21-27-16(13)24-18(25-19(27)22-14-3-4-14)20-5-8-32(30,31)26-6-1-2-7-26/h9,11,14H,1-8,10H2,(H,23,28,29)(H2,20,22,24,25)/b12-9+.

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

(3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 460.52 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-(2-pyrrolidin-1-ylsulfonylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).