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

C19H26N8O — CID 111282391

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

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111282391) has the molecular formula C19H26N8O and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
• PubChem CID: 111282391
• Molecular Formula: C19H26N8O
• Molecular Weight: 382.47 g/mol
• Exact Mass: 382.22
• IUPAC Name: 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
• SMILES: C/N=C(/NCCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1OC
• InChI: InChI=1S/C19H26N8O/c1-20-19(26(2)12-14-7-5-6-8-16(14)28-4)22-10-9-21-17-15-11-25-27(3)18(15)24-13-23-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,20,22)(H,21,23,24)
• InChIKey: BRPBLEQJHYDFNZ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 92.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.47
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111282391) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

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

The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is C/N=C(/NCCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1OC.

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

The InChIKey is BRPBLEQJHYDFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O/c1-20-19(26(2)12-14-7-5-6-8-16(14)28-4)22-10-9-21-17-15-11-25-27(3)18(15)24-13-23-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,20,22)(H,21,23,24).

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

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 382.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111282391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).