(3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid

C49H53F3N20O11S2 — CID 160706341

About (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid

(3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid (PubChem CID 160706341) has the molecular formula C49H53F3N20O11S2 and a molecular weight of 1219.22 g/mol. Its IUPAC name is (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid
• PubChem CID: 160706341
• Molecular Formula: C49H53F3N20O11S2
• Molecular Weight: 1219.22 g/mol
• Exact Mass: 1218.36
• IUPAC Name: (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid
• 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.NC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N8O2.C14H14N6O4S.C14H14N6O3S.C2HF3O2/c20-12-1-3-13(4-2-12)22-18-25-16-11(7-10-8-15(28)24-17(10)29)9-21-27(16)19(26-18)23-14-5-6-14;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;3-2(4,5)1(6)7/h7,9,12-14H,1-6,8,20H2,(H,24,28,29)(H2,22,23,25,26);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);(H,6,7)/b10-7+;2*7-4+
• InChIKey: GRXPYNVLFWWKKI-CWYVLRSZSA-N
• XLogP: 0.84
• TPSA: 430.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.22
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	9
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-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid?

The IUPAC name of (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid (CID 160706341) is (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid 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.NC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid?

The InChIKey is GRXPYNVLFWWKKI-CWYVLRSZSA-N. The full InChI is InChI=1S/C19H24N8O2.C14H14N6O4S.C14H14N6O3S.C2HF3O2/c20-12-1-3-13(4-2-12)22-18-25-16-11(7-10-8-15(28)24-17(10)29)9-21-27(16)19(26-18)23-14-5-6-14;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;3-2(4,5)1(6)7/h7,9,12-14H,1-6,8,20H2,(H,24,28,29)(H2,22,23,25,26);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);(H,6,7)/b10-7+;2*7-4+;.

What are the key properties of (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid?

(3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid has a molecular weight of 1219.22 g/mol, XLogP of 0.84, 13 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160706341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).