1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H25IN8S — CID 111898362

About 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898362) has the molecular formula C17H25IN8S and a molecular weight of 500.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111898362
• Molecular Formula: C17H25IN8S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.10
• IUPAC Name: 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C)s1)NCCNc1ncnc2c1cnn2C.I
• InChI: InChI=1S/C17H24N8S.HI/c1-4-18-17(21-9-13-6-5-12(2)26-13)20-8-7-19-15-14-10-24-25(3)16(14)23-11-22-15;/h5-6,10-11H,4,7-9H2,1-3H3,(H2,18,20,21)(H,19,22,23);1H
• InChIKey: XQENFSJFLCBNBH-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 92.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898362) is 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCCNc1ncnc2c1cnn2C.I.

What is the InChIKey of 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is XQENFSJFLCBNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8S.HI/c1-4-18-17(21-9-13-6-5-12(2)26-13)20-8-7-19-15-14-10-24-25(3)16(14)23-11-22-15;/h5-6,10-11H,4,7-9H2,1-3H3,(H2,18,20,21)(H,19,22,23);1H.

What are the key properties of 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).