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

C20H35N9 — CID 111371093

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

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111371093) has the molecular formula C20H35N9 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
• PubChem CID: 111371093
• Molecular Formula: C20H35N9
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.30
• IUPAC Name: 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
• SMILES: CCN/C(=N\CCCN1CCCCC1C)NCCNc1ncnc2c1cnn2C
• InChI: InChI=1S/C20H35N9/c1-4-21-20(23-9-7-13-29-12-6-5-8-16(29)2)24-11-10-22-18-17-14-27-28(3)19(17)26-15-25-18/h14-16H,4-13H2,1-3H3,(H2,21,23,24)(H,22,25,26)
• InChIKey: ZCBHKLGQJZNWQD-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 95.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
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-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111371093) is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCN/C(=N\CCCN1CCCCC1C)NCCNc1ncnc2c1cnn2C.

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

The InChIKey is ZCBHKLGQJZNWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9/c1-4-21-20(23-9-7-13-29-12-6-5-8-16(29)2)24-11-10-22-18-17-14-27-28(3)19(17)26-15-25-18/h14-16H,4-13H2,1-3H3,(H2,21,23,24)(H,22,25,26).

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

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111371093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).