1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

C18H32N8 — CID 111204086

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111204086) has the molecular formula C18H32N8 and a molecular weight of 360.51 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
• PubChem CID: 111204086
• Molecular Formula: C18H32N8
• Molecular Weight: 360.51 g/mol
• Exact Mass: 360.27
• IUPAC Name: 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
• SMILES: CCN/C(=N\CCNc1ncnc2c1cnn2C)NC(C)CCC(C)C
• InChI: InChI=1S/C18H32N8/c1-6-19-18(25-14(4)8-7-13(2)3)21-10-9-20-16-15-11-24-26(5)17(15)23-12-22-16/h11-14H,6-10H2,1-5H3,(H2,19,21,25)(H,20,22,23)
• InChIKey: RWAMNWQVUUTOSI-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 92.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.51
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?

The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111204086) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?

The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCN/C(=N\CCNc1ncnc2c1cnn2C)NC(C)CCC(C)C.

What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?

The InChIKey is RWAMNWQVUUTOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N8/c1-6-19-18(25-14(4)8-7-13(2)3)21-10-9-20-16-15-11-24-26(5)17(15)23-12-22-16/h11-14H,6-10H2,1-5H3,(H2,19,21,25)(H,20,22,23).

What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?

1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 360.51 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111204086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).