2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C23H30IN7O — CID 111863425

About 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863425) has the molecular formula C23H30IN7O and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111863425
• Molecular Formula: C23H30IN7O
• Molecular Weight: 547.45 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(-n2cccn2)cc1)NCc1cccnc1N1CCOCC1.I
• InChI: InChI=1S/C23H29N7O.HI/c1-24-23(26-12-9-19-5-7-21(8-6-19)30-13-3-11-28-30)27-18-20-4-2-10-25-22(20)29-14-16-31-17-15-29;/h2-8,10-11,13H,9,12,14-18H2,1H3,(H2,24,26,27);1H
• InChIKey: VLZUMDOYQGMKJB-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	2.63
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-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863425) is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(-n2cccn2)cc1)NCc1cccnc1N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is VLZUMDOYQGMKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O.HI/c1-24-23(26-12-9-19-5-7-21(8-6-19)30-13-3-11-28-30)27-18-20-4-2-10-25-22(20)29-14-16-31-17-15-29;/h2-8,10-11,13H,9,12,14-18H2,1H3,(H2,24,26,27);1H.

What are the key properties of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 547.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).