(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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid)

C47H59F6N15O8 — CID 158305326

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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158305326) has the molecular formula C47H59F6N15O8 and a molecular weight of 1076.07 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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158305326
• Molecular Formula: C47H59F6N15O8
• Molecular Weight: 1076.07 g/mol
• Exact Mass: 1075.46
• 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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)CCC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.NC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N7O2.C19H24N8O2.2C2HF3O2/c1-14(2)3-4-15-5-7-18(8-6-15)26-23-29-21-17(11-16-12-20(32)28-22(16)33)13-25-31(21)24(30-23)27-19-9-10-19;20-12-1-3-13(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;2*3-2(4,5)1(6)7/h11,13-15,18-19H,3-10,12H2,1-2H3,(H,28,32,33)(H2,26,27,29,30);7,9,12-14H,1-6,8,20H2,(H,24,28,29)(H2,22,23,25,26);2*(H,6,7)/b16-11+;10-7+
• InChIKey: FHECCTWLAVJDNZ-MTVFRVMCSA-N
• XLogP: 5.61
• TPSA: 327.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1076.07
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid) (CID 158305326) 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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid) is CC(C)CCC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.NC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FHECCTWLAVJDNZ-MTVFRVMCSA-N. The full InChI is InChI=1S/C24H33N7O2.C19H24N8O2.2C2HF3O2/c1-14(2)3-4-15-5-7-18(8-6-15)26-23-29-21-17(11-16-12-20(32)28-22(16)33)13-25-31(21)24(30-23)27-19-9-10-19;20-12-1-3-13(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;2*3-2(4,5)1(6)7/h11,13-15,18-19H,3-10,12H2,1-2H3,(H,28,32,33)(H2,26,27,29,30);7,9,12-14H,1-6,8,20H2,(H,24,28,29)(H2,22,23,25,26);2*(H,6,7)/b16-11+;10-7+;;.

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;(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1076.07 g/mol, XLogP of 5.61, 13 rotatable bonds, 9 hydrogen bond donors, and 19 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-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158305326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).