N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C20H27IN8 — CID 111741528

About N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111741528) has the molecular formula C20H27IN8 and a molecular weight of 506.40 g/mol. Its IUPAC name is N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111741528
• Molecular Formula: C20H27IN8
• Molecular Weight: 506.40 g/mol
• Exact Mass: 506.14
• IUPAC Name: N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(-n2ccnc2C)nc1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C20H26N8.HI/c1-15-22-7-9-28(15)19-5-4-16(10-23-19)11-24-20(21-2)27-8-6-17(14-27)18-12-25-26(3)13-18;/h4-5,7,9-10,12-13,17H,6,8,11,14H2,1-3H3,(H,21,24);1H
• InChIKey: HVKKPNUXIAOHTB-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	2.49
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 N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111741528) is N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(-n2ccnc2C)nc1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is HVKKPNUXIAOHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8.HI/c1-15-22-7-9-28(15)19-5-4-16(10-23-19)11-24-20(21-2)27-8-6-17(14-27)18-12-25-26(3)13-18;/h4-5,7,9-10,12-13,17H,6,8,11,14H2,1-3H3,(H,21,24);1H.

What are the key properties of N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111741528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).