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

C22H30IN7OS — CID 111284126

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

1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111284126) has the molecular formula C22H30IN7OS and a molecular weight of 567.50 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111284126
• Molecular Formula: C22H30IN7OS
• Molecular Weight: 567.50 g/mol
• Exact Mass: 567.13
• IUPAC Name: 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C22H29N7OS.HI/c1-2-23-22(25-16-18-6-8-24-21(15-18)29-9-4-7-27-29)26-17-19(20-5-3-14-31-20)28-10-12-30-13-11-28;/h3-9,14-15,19H,2,10-13,16-17H2,1H3,(H2,23,25,26);1H
• InChIKey: MPLKDMZXIUYQMP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111284126) is 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCC(c1cccs1)N1CCOCC1.I.

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

The InChIKey is MPLKDMZXIUYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS.HI/c1-2-23-22(25-16-18-6-8-24-21(15-18)29-9-4-7-27-29)26-17-19(20-5-3-14-31-20)28-10-12-30-13-11-28;/h3-9,14-15,19H,2,10-13,16-17H2,1H3,(H2,23,25,26);1H.

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

1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 567.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111284126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).