(3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

C21H25F3N8O4 — CID 123887899

About (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)pyrazolo[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;2,2,2-trifluoroacetic acid (PubChem CID 123887899) has the molecular formula C21H25F3N8O4 and a molecular weight of 510.48 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;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;2,2,2-trifluoroacetic acid
• PubChem CID: 123887899
• Molecular Formula: C21H25F3N8O4
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.20
• 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;2,2,2-trifluoroacetic acid
• SMILES: NC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N8O2.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;3-2(4,5)1(6)7/h7,9,12-14H,1-6,8,20H2,(H,24,28,29)(H2,22,23,25,26);(H,6,7)/b10-7+
• InChIKey: BZAQXCWKKWNGAT-HCUGZAAXSA-N
• XLogP: 1.44
• TPSA: 176.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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;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;2,2,2-trifluoroacetic acid (CID 123887899) is (3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)pyrazolo[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;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;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?

The InChIKey is BZAQXCWKKWNGAT-HCUGZAAXSA-N. The full InChI is InChI=1S/C19H24N8O2.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;3-2(4,5)1(6)7/h7,9,12-14H,1-6,8,20H2,(H,24,28,29)(H2,22,23,25,26);(H,6,7)/b10-7+;.

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;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;2,2,2-trifluoroacetic acid has a molecular weight of 510.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 5 hydrogen bond donors, and 10 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123887899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).