2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C49H46N20O9S2 — CID 162024223

About 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 162024223) has the molecular formula C49H46N20O9S2 and a molecular weight of 1123.17 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 162024223
• Molecular Formula: C49H46N20O9S2
• Molecular Weight: 1123.17 g/mol
• Exact Mass: 1122.32
• IUPAC Name: 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CS(=O)(=O)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.N#CC(Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccc1
• InChI: InChI=1S/C21H18N8O2.C14H14N6O4S.C14H14N6O3S/c22-10-16(12-4-2-1-3-5-12)25-20-27-18-14(8-13-9-17(30)26-19(13)31)11-23-29(18)21(28-20)24-15-6-7-15;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;1-24(23)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/h1-5,8,11,15-16H,6-7,9H2,(H,26,30,31)(H2,24,25,27,28);4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22);4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22)/b13-8+;2*7-4+
• InChIKey: YVDPXNCBMGDTQL-OCTJOLGNSA-N
• XLogP: 1.20
• TPSA: 390.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.17
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 162024223) is 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CS(=O)(=O)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.N#CC(Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccc1.

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

The InChIKey is YVDPXNCBMGDTQL-OCTJOLGNSA-N. The full InChI is InChI=1S/C21H18N8O2.C14H14N6O4S.C14H14N6O3S/c22-10-16(12-4-2-1-3-5-12)25-20-27-18-14(8-13-9-17(30)26-19(13)31)11-23-29(18)21(28-20)24-15-6-7-15;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;1-24(23)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/h1-5,8,11,15-16H,6-7,9H2,(H,26,30,31)(H2,24,25,27,28);4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22);4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22)/b13-8+;2*7-4+.

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

2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 1123.17 g/mol, XLogP of 1.20, 14 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 162024223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).