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

C22H36IN9 — CID 111743460

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

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743460) has the molecular formula C22H36IN9 and a molecular weight of 553.50 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111743460
• Molecular Formula: C22H36IN9
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C22H35N9.HI/c1-3-23-21(31-11-6-19(18-31)20-16-27-28(2)17-20)26-9-5-10-29-12-14-30(15-13-29)22-24-7-4-8-25-22;/h4,7-8,16-17,19H,3,5-6,9-15,18H2,1-2H3,(H,23,26);1H
• InChIKey: JJCBXAJITWLEIF-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 77.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
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 N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111743460) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is JJCBXAJITWLEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N9.HI/c1-3-23-21(31-11-6-19(18-31)20-16-27-28(2)17-20)26-9-5-10-29-12-14-30(15-13-29)22-24-7-4-8-25-22;/h4,7-8,16-17,19H,3,5-6,9-15,18H2,1-2H3,(H,23,26);1H.

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

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 553.50 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).