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

C19H26FIN8 — CID 111307493

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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111307493) has the molecular formula C19H26FIN8 and a molecular weight of 512.38 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111307493
• Molecular Formula: C19H26FIN8
• Molecular Weight: 512.38 g/mol
• Exact Mass: 512.13
• IUPAC Name: 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccc(F)cc1.I
• InChI: InChI=1S/C19H25FN8.HI/c1-4-21-19(27(2)12-14-5-7-15(20)8-6-14)23-10-9-22-17-16-11-26-28(3)18(16)25-13-24-17;/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25);1H
• InChIKey: SEHXCMGONHPTTM-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 83.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	2.63
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 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (CID 111307493) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccc(F)cc1.I.

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

The InChIKey is SEHXCMGONHPTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN8.HI/c1-4-21-19(27(2)12-14-5-7-15(20)8-6-14)23-10-9-22-17-16-11-26-28(3)18(16)25-13-24-17;/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25);1H.

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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 512.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111307493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).