4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C22H32IN7O2 — CID 111168792

About 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168792) has the molecular formula C22H32IN7O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111168792
• Molecular Formula: C22H32IN7O2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.17
• IUPAC Name: 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C22H31N7O2.HI/c1-23-22(29-13-11-28(12-14-29)21(30)19-4-3-15-31-19)25-17-18-5-6-20(24-16-18)27-9-7-26(2)8-10-27;/h3-6,15-16H,7-14,17H2,1-2H3,(H,23,25);1H
• InChIKey: NZQNKVKBJWKSOB-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 80.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111168792) is 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is NZQNKVKBJWKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2.HI/c1-23-22(29-13-11-28(12-14-29)21(30)19-4-3-15-31-19)25-17-18-5-6-20(24-16-18)27-9-7-26(2)8-10-27;/h3-6,15-16H,7-14,17H2,1-2H3,(H,23,25);1H.

What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).