N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C22H26IN7O2 — CID 111205767

About N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111205767) has the molecular formula C22H26IN7O2 and a molecular weight of 547.40 g/mol. Its IUPAC name is N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111205767
• Molecular Formula: C22H26IN7O2
• Molecular Weight: 547.40 g/mol
• Exact Mass: 547.12
• IUPAC Name: N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H25N7O2.HI/c1-23-21(28-10-12-29(13-11-28)22-24-8-4-9-25-22)26-16-17-5-2-6-18(15-17)27-20(30)19-7-3-14-31-19;/h2-9,14-15H,10-13,16H2,1H3,(H,23,26)(H,27,30);1H
• InChIKey: SLPPHHBNTKPRBY-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111205767) is N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is SLPPHHBNTKPRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2.HI/c1-23-21(28-10-12-29(13-11-28)22-24-8-4-9-25-22)26-16-17-5-2-6-18(15-17)27-20(30)19-7-3-14-31-19;/h2-9,14-15H,10-13,16H2,1H3,(H,23,26)(H,27,30);1H.

What are the key properties of N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 547.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111205767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).