N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide

C19H29IN8O — CID 109436406

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109436406) has the molecular formula C19H29IN8O and a molecular weight of 512.40 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436406
• Molecular Formula: C19H29IN8O
• Molecular Weight: 512.40 g/mol
• Exact Mass: 512.15
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCCNc1ccccn1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C19H28N8O.HI/c1-20-19(23-10-6-5-9-22-17-7-3-4-8-21-17)26-11-12-27(18(28)15-26)16-13-24-25(2)14-16;/h3-4,7-8,13-14H,5-6,9-12,15H2,1-2H3,(H,20,23)(H,21,22);1H
• InChIKey: LZOAAXYOHHVKNG-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 90.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide (CID 109436406) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCNc1ccccn1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LZOAAXYOHHVKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O.HI/c1-20-19(23-10-6-5-9-22-17-7-3-4-8-21-17)26-11-12-27(18(28)15-26)16-13-24-25(2)14-16;/h3-4,7-8,13-14H,5-6,9-12,15H2,1-2H3,(H,20,23)(H,21,22);1H.

What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 512.40 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).