1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C22H36IN7S — CID 111581124

About 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111581124) has the molecular formula C22H36IN7S and a molecular weight of 557.55 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111581124
• Molecular Formula: C22H36IN7S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1cccs1)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H35N7S.HI/c1-4-23-20(27-18-22(2,3)19-8-5-17-30-19)24-11-7-12-28-13-15-29(16-14-28)21-25-9-6-10-26-21;/h5-6,8-10,17H,4,7,11-16,18H2,1-3H3,(H2,23,24,27);1H
• InChIKey: GLKZYZONDPGXBP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	3.20
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 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111581124) is 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccs1)NCCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is GLKZYZONDPGXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7S.HI/c1-4-23-20(27-18-22(2,3)19-8-5-17-30-19)24-11-7-12-28-13-15-29(16-14-28)21-25-9-6-10-26-21;/h5-6,8-10,17H,4,7,11-16,18H2,1-3H3,(H2,23,24,27);1H.

What are the key properties of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 557.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111581124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).