N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H32IN7 — CID 111722748

About N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111722748) has the molecular formula C22H32IN7 and a molecular weight of 521.45 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111722748
• Molecular Formula: C22H32IN7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.18
• IUPAC Name: N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCN1CCN(c2ncccn2)CC1)N1CCC(c2ccccc2)C1.I
• InChI: InChI=1S/C22H31N7.HI/c1-23-21(29-12-8-20(18-29)19-6-3-2-4-7-19)26-11-13-27-14-16-28(17-15-27)22-24-9-5-10-25-22;/h2-7,9-10,20H,8,11-18H2,1H3,(H,23,26);1H
• InChIKey: KAYTVSKWAUTEQF-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111722748) is N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCN(c2ncccn2)CC1)N1CCC(c2ccccc2)C1.I.

What is the InChIKey of N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is KAYTVSKWAUTEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7.HI/c1-23-21(29-12-8-20(18-29)19-6-3-2-4-7-19)26-11-13-27-14-16-28(17-15-27)22-24-9-5-10-25-22;/h2-7,9-10,20H,8,11-18H2,1H3,(H,23,26);1H.

What are the key properties of N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111722748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).