N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde

C26H35FN8O2 — CID 144817129

About N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde

N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde (PubChem CID 144817129) has the molecular formula C26H35FN8O2 and a molecular weight of 510.62 g/mol. Its IUPAC name is N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde.

Molecular Properties

• Compound Name: N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde
• PubChem CID: 144817129
• Molecular Formula: C26H35FN8O2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.29
• IUPAC Name: N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde
• SMILES: C/N=C(\NN)N1CCN(C)C(C)(C)C1=O.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C=O)nc12
• InChI: InChI=1S/C17H16FN3O.C9H19N5O/c1-17(2,3)14-8-15(11-4-6-12(18)7-5-11)20-21-9-13(10-22)19-16(14)21;1-9(2)7(15)14(6-5-13(9)4)8(11-3)12-10/h4-10H,1-3H3;5-6,10H2,1-4H3,(H,11,12)
• InChIKey: FYCUNNSQQXQHLI-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 121.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde?

The IUPAC name of N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde (CID 144817129) is N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde.

What is the SMILES notation for N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde?

The canonical SMILES for N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde is C/N=C(\NN)N1CCN(C)C(C)(C)C1=O.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C=O)nc12.

What is the InChIKey of N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde?

The InChIKey is FYCUNNSQQXQHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O.C9H19N5O/c1-17(2,3)14-8-15(11-4-6-12(18)7-5-11)20-21-9-13(10-22)19-16(14)21;1-9(2)7(15)14(6-5-13(9)4)8(11-3)12-10/h4-10H,1-3H3;5-6,10H2,1-4H3,(H,11,12).

What are the key properties of N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde?

N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde has a molecular weight of 510.62 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde is sourced from PubChem (CID 144817129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).