1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H28IN7S — CID 111011804

About 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111011804) has the molecular formula C21H28IN7S and a molecular weight of 537.48 g/mol. Its IUPAC name is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111011804
• Molecular Formula: C21H28IN7S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.12
• IUPAC Name: 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(-n2ccnc2)c1)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C21H27N7S.HI/c1-22-21(25-14-17-6-7-24-20(13-17)28-11-8-23-16-28)26-15-18(19-5-4-12-29-19)27-9-2-3-10-27;/h4-8,11-13,16,18H,2-3,9-10,14-15H2,1H3,(H2,22,25,26);1H
• InChIKey: NJFRINFMIQAZFE-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111011804) is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2ccnc2)c1)NCC(c1cccs1)N1CCCC1.I.

What is the InChIKey of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is NJFRINFMIQAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7S.HI/c1-22-21(25-14-17-6-7-24-20(13-17)28-11-8-23-16-28)26-15-18(19-5-4-12-29-19)27-9-2-3-10-27;/h4-8,11-13,16,18H,2-3,9-10,14-15H2,1H3,(H2,22,25,26);1H.

What are the key properties of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 537.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111011804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).