2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C24H34IN9 — CID 111851567

About 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111851567) has the molecular formula C24H34IN9 and a molecular weight of 575.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111851567
• Molecular Formula: C24H34IN9
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C24H33N9.HI/c1-25-23(29-19-21-7-2-3-8-22(21)20-33-14-6-12-30-33)26-11-5-13-31-15-17-32(18-16-31)24-27-9-4-10-28-24;/h2-4,6-10,12,14H,5,11,13,15-20H2,1H3,(H2,25,26,29);1H
• InChIKey: OFJUHMLENSXSRH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 86.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111851567) is 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1ccccc1Cn1cccn1.I.

What is the InChIKey of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is OFJUHMLENSXSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9.HI/c1-25-23(29-19-21-7-2-3-8-22(21)20-33-14-6-12-30-33)26-11-5-13-31-15-17-32(18-16-31)24-27-9-4-10-28-24;/h2-4,6-10,12,14H,5,11,13,15-20H2,1H3,(H2,25,26,29);1H.

What are the key properties of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111851567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).