(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

C22H26F3N7O4 — CID 123963778

About (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 123963778) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 123963778
• Molecular Formula: C22H26F3N7O4
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.20
• IUPAC Name: (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
• SMILES: NC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N7O2.C2HF3O2/c21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29;3-2(4,5)1(6)7/h7,9-10,13-15,24H,1-6,8,21H2,(H,23,25)(H,26,28,29);(H,6,7)/b11-7+
• InChIKey: PONRMMAYUUDOTH-RVDQCCQOSA-N
• XLogP: 2.05
• TPSA: 163.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (CID 123963778) is (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is NC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The InChIKey is PONRMMAYUUDOTH-RVDQCCQOSA-N. The full InChI is InChI=1S/C20H25N7O2.C2HF3O2/c21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29;3-2(4,5)1(6)7/h7,9-10,13-15,24H,1-6,8,21H2,(H,23,25)(H,26,28,29);(H,6,7)/b11-7+;.

What are the key properties of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 509.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123963778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).