1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide

C21H31IN8O — CID 111687193

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

1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111687193) has the molecular formula C21H31IN8O and a molecular weight of 538.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111687193
• Molecular Formula: C21H31IN8O
• Molecular Weight: 538.44 g/mol
• Exact Mass: 538.17
• IUPAC Name: 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1ccccc1C)NCCNc1ncnc2c1cnn2C.I
• InChI: InChI=1S/C21H30N8O.HI/c1-5-22-21(25-12-16(3)30-18-9-7-6-8-15(18)2)24-11-10-23-19-17-13-28-29(4)20(17)27-14-26-19;/h6-9,13-14,16H,5,10-12H2,1-4H3,(H2,22,24,25)(H,23,26,27);1H
• InChIKey: IPVHPJHLOCOUSX-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 101.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	2.72
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-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (CID 111687193) is 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1C)NCCNc1ncnc2c1cnn2C.I.

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

The InChIKey is IPVHPJHLOCOUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O.HI/c1-5-22-21(25-12-16(3)30-18-9-7-6-8-15(18)2)24-11-10-23-19-17-13-28-29(4)20(17)27-14-26-19;/h6-9,13-14,16H,5,10-12H2,1-4H3,(H2,22,24,25)(H,23,26,27);1H.

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

1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 538.44 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).