(3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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

C48H51N19O9S2 — CID 161424063

About (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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-(dicyclopropylmethylamino)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 (PubChem CID 161424063) has the molecular formula C48H51N19O9S2 and a molecular weight of 1102.19 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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
• PubChem CID: 161424063
• Molecular Formula: C48H51N19O9S2
• Molecular Weight: 1102.19 g/mol
• Exact Mass: 1101.36
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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
• 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(C4CC4)C4CC4)nc23)C(=O)N1
• InChI: InChI=1S/C20H23N7O2.C14H14N6O4S.C14H14N6O3S/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)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;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/h7,9-11,14,16H,1-6,8H2,(H,23,28,29)(H2,22,24,25,26);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)/b12-7+;2*7-4+
• InChIKey: VXCUSIBVRWVDNL-ZGAPGBSNSA-N
• XLogP: 1.13
• TPSA: 367.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.19
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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-(dicyclopropylmethylamino)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?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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 (CID 161424063) is (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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 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(C4CC4)C4CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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?

The InChIKey is VXCUSIBVRWVDNL-ZGAPGBSNSA-N. The full InChI is InChI=1S/C20H23N7O2.C14H14N6O4S.C14H14N6O3S/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)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;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/h7,9-11,14,16H,1-6,8H2,(H,23,28,29)(H2,22,24,25,26);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)/b12-7+;2*7-4+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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-(dicyclopropylmethylamino)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 has a molecular weight of 1102.19 g/mol, XLogP of 1.13, 15 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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 is sourced from PubChem (CID 161424063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).