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

C19H27IN8O — CID 111171522

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

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111171522) has the molecular formula C19H27IN8O and a molecular weight of 510.38 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111171522
• Molecular Formula: C19H27IN8O
• Molecular Weight: 510.38 g/mol
• Exact Mass: 510.14
• IUPAC Name: 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1ccc(OC)cc1.I
• InChI: InChI=1S/C19H26N8O.HI/c1-20-19(22-9-8-14-4-6-15(28-3)7-5-14)23-11-10-21-17-16-12-26-27(2)18(16)25-13-24-17;/h4-7,12-13H,8-11H2,1-3H3,(H2,20,22,23)(H,21,24,25);1H
• InChIKey: GYBKZIMYEISXPD-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 101.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	1.81
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-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (CID 111171522) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1ccc(OC)cc1.I.

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

The InChIKey is GYBKZIMYEISXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O.HI/c1-20-19(22-9-8-14-4-6-15(28-3)7-5-14)23-11-10-21-17-16-12-26-27(2)18(16)25-13-24-17;/h4-7,12-13H,8-11H2,1-3H3,(H2,20,22,23)(H,21,24,25);1H.

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

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111171522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).