N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride

C20H24Cl2FIN6O — CID 52950976

About N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride

N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride (PubChem CID 52950976) has the molecular formula C20H24Cl2FIN6O and a molecular weight of 579.26 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride
• PubChem CID: 52950976
• Molecular Formula: C20H24Cl2FIN6O
• Molecular Weight: 579.26 g/mol
• Exact Mass: 578.04
• IUPAC Name: N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride
• SMILES: CCN(CCNC(=O)c1cnc2cc([125I])ccc2n1)CCNc1cccc(F)n1.Cl.Cl
• InChI: InChI=1S/C20H22FIN6O.2ClH/c1-2-28(10-8-23-19-5-3-4-18(21)27-19)11-9-24-20(29)17-13-25-16-12-14(22)6-7-15(16)26-17;;/h3-7,12-13H,2,8-11H2,1H3,(H,23,27)(H,24,29);2*1H/i22-2
• InChIKey: DDXPIUYWRKHBMR-QRCGIRNOSA-N
• XLogP: 3.78
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.26
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride?

The IUPAC name of N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride (CID 52950976) is N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride.

What is the SMILES notation for N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride?

The canonical SMILES for N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride is CCN(CCNC(=O)c1cnc2cc([125I])ccc2n1)CCNc1cccc(F)n1.Cl.Cl.

What is the InChIKey of N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride?

The InChIKey is DDXPIUYWRKHBMR-QRCGIRNOSA-N. The full InChI is InChI=1S/C20H22FIN6O.2ClH/c1-2-28(10-8-23-19-5-3-4-18(21)27-19)11-9-24-20(29)17-13-25-16-12-14(22)6-7-15(16)26-17;;/h3-7,12-13H,2,8-11H2,1H3,(H,23,27)(H,24,29);2*1H/i22-2;;.

What are the key properties of N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride?

N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride has a molecular weight of 579.26 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 52950976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).