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

C52H54N20O10S2 — CID 157391853

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

(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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 157391853) has the molecular formula C52H54N20O10S2 and a molecular weight of 1183.27 g/mol. Its IUPAC name is (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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]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-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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 157391853
• Molecular Formula: C52H54N20O10S2
• Molecular Weight: 1183.27 g/mol
• Exact Mass: 1182.38
• IUPAC Name: (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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[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.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1
• InChI: InChI=1S/C24H26N8O3.C14H14N6O4S.C14H14N6O3S/c33-19-13-16(22(34)27-19)12-17-14-25-32-21(17)29-23(30-24(32)26-18-6-7-18)28-20(15-4-2-1-3-5-15)31-8-10-35-11-9-31;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/h1-5,12,14,18,20H,6-11,13H2,(H,27,33,34)(H2,26,28,29,30);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)/b16-12+;2*7-4+
• InChIKey: BMCGFTJVJJZYCT-HQHYTNMTSA-N
• XLogP: 0.97
• TPSA: 379.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.27
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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-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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]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-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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 157391853) is (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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]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-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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]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-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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[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.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1.

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

The InChIKey is BMCGFTJVJJZYCT-HQHYTNMTSA-N. The full InChI is InChI=1S/C24H26N8O3.C14H14N6O4S.C14H14N6O3S/c33-19-13-16(22(34)27-19)12-17-14-25-32-21(17)29-23(30-24(32)26-18-6-7-18)28-20(15-4-2-1-3-5-15)31-8-10-35-11-9-31;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/h1-5,12,14,18,20H,6-11,13H2,(H,27,33,34)(H2,26,28,29,30);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)/b16-12+;2*7-4+.

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

(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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1183.27 g/mol, XLogP of 0.97, 15 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(3E)-3-[[4-(cyclopropylamino)-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 157391853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).