4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide

C23H33IN8 — CID 111152553

About 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide

4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111152553) has the molecular formula C23H33IN8 and a molecular weight of 548.48 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 111152553
• Molecular Formula: C23H33IN8
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.19
• IUPAC Name: 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H32N8.HI/c1-3-24-23(31-13-9-19(10-14-31)15-18-7-5-4-6-8-18)26-12-11-25-21-20-16-29-30(2)22(20)28-17-27-21;/h4-8,16-17,19H,3,9-15H2,1-2H3,(H,24,26)(H,25,27,28);1H
• InChIKey: IREIKOSDOVLREN-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 83.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	3.31
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 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111152553) is 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(Cc2ccccc2)CC1.I.

What is the InChIKey of 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?

The InChIKey is IREIKOSDOVLREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8.HI/c1-3-24-23(31-13-9-19(10-14-31)15-18-7-5-4-6-8-18)26-12-11-25-21-20-16-29-30(2)22(20)28-17-27-21;/h4-8,16-17,19H,3,9-15H2,1-2H3,(H,24,26)(H,25,27,28);1H.

What are the key properties of 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?

4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 548.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111152553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).