2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H34IN7O — CID 111020844

About 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111020844) has the molecular formula C21H34IN7O and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111020844
• Molecular Formula: C21H34IN7O
• Molecular Weight: 527.46 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCC(C)N1CCOCC1.I
• InChI: InChI=1S/C21H33N7O.HI/c1-5-22-21(24-13-18(4)27-8-10-29-11-9-27)25-15-19-6-7-20(23-14-19)28-17(3)12-16(2)26-28;/h6-7,12,14,18H,5,8-11,13,15H2,1-4H3,(H2,22,24,25);1H
• InChIKey: MFMNCJLOSXTDQP-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111020844) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCC(C)N1CCOCC1.I.

What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is MFMNCJLOSXTDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O.HI/c1-5-22-21(24-13-18(4)27-8-10-29-11-9-27)25-15-19-6-7-20(23-14-19)28-17(3)12-16(2)26-28;/h6-7,12,14,18H,5,8-11,13,15H2,1-4H3,(H2,22,24,25);1H.

What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 527.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111020844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).