2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C23H37N7O2 — CID 111660627

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111660627) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111660627
• Molecular Formula: C23H37N7O2
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.30
• IUPAC Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C23H37N7O2/c1-5-24-21(28-17-23(4,31)20-16-18(2)32-19(20)3)25-10-7-11-29-12-14-30(15-13-29)22-26-8-6-9-27-22/h6,8-9,16,31H,5,7,10-15,17H2,1-4H3,(H2,24,25,28)
• InChIKey: FTWUNIZJVZQBCU-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 102.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	1.66
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 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111660627) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCN1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is FTWUNIZJVZQBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2/c1-5-24-21(28-17-23(4,31)20-16-18(2)32-19(20)3)25-10-7-11-29-12-14-30(15-13-29)22-26-8-6-9-27-22/h6,8-9,16,31H,5,7,10-15,17H2,1-4H3,(H2,24,25,28).

What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 443.60 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111660627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).