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

C18H24BrIN8 — CID 111293270

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

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111293270) has the molecular formula C18H24BrIN8 and a molecular weight of 559.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111293270
• Molecular Formula: C18H24BrIN8
• Molecular Weight: 559.25 g/mol
• Exact Mass: 558.04
• IUPAC Name: 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNc1ncnc2c1cnn2C)N(C)Cc1ccc(Br)cc1.I
• InChI: InChI=1S/C18H23BrN8.HI/c1-20-18(26(2)11-13-4-6-14(19)7-5-13)22-9-8-21-16-15-10-25-27(3)17(15)24-12-23-16;/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,22)(H,21,23,24);1H
• InChIKey: QUQDBSBUBZNPCQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 83.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.25
LogP ≤ 5	2.86
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 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (CID 111293270) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)N(C)Cc1ccc(Br)cc1.I.

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

The InChIKey is QUQDBSBUBZNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN8.HI/c1-20-18(26(2)11-13-4-6-14(19)7-5-13)22-9-8-21-16-15-10-25-27(3)17(15)24-12-23-16;/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,22)(H,21,23,24);1H.

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

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 559.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111293270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).