(4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C29H30N12O5S2 — CID 159191464

About (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159191464) has the molecular formula C29H30N12O5S2 and a molecular weight of 690.77 g/mol. Its IUPAC name is (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 159191464
• Molecular Formula: C29H30N12O5S2
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.19
• IUPAC Name: (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(SC)nc12.CS(=O)(=O)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
• InChI: InChI=1S/C15H16N6OS.C14H14N6O4S/c1-8-9(6-12(22)17-8)5-10-7-16-21-13(10)19-15(23-2)20-14(21)18-11-3-4-11;1-25(23,24)14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9/h5,7,11H,1,3-4,6H2,2H3,(H,17,22)(H,18,19,20);4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22)/b9-5+;7-4+
• InChIKey: KODHBDWXDGYNFX-VXOOTNGLSA-N
• XLogP: 1.37
• TPSA: 219.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 159191464) is (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(SC)nc12.CS(=O)(=O)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.

What is the InChIKey of (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is KODHBDWXDGYNFX-VXOOTNGLSA-N. The full InChI is InChI=1S/C15H16N6OS.C14H14N6O4S/c1-8-9(6-12(22)17-8)5-10-7-16-21-13(10)19-15(23-2)20-14(21)18-11-3-4-11;1-25(23,24)14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9/h5,7,11H,1,3-4,6H2,2H3,(H,17,22)(H,18,19,20);4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22)/b9-5+;7-4+.

What are the key properties of (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 690.77 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159191464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).