2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide

C21H28N8O — CID 129192194

About 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide

2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 129192194) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 129192194
• Molecular Formula: C21H28N8O
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.24
• IUPAC Name: 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: [H]/N=C/C=N\Nc1cccc(Nc2nc(NC3CCCCC3NC)ccc2C(N)=O)c1
• InChI: InChI=1S/C21H28N8O/c1-24-17-7-2-3-8-18(17)27-19-10-9-16(20(23)30)21(28-19)26-14-5-4-6-15(13-14)29-25-12-11-22/h4-6,9-13,17-18,22,24,29H,2-3,7-8H2,1H3,(H2,23,30)(H2,26,27,28)/b22-11+,25-12-
• InChIKey: UJFYIMJEWJCSFW-ZJWDRRBSSA-N
• XLogP: 2.91
• TPSA: 140.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide (CID 129192194) is 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide is [H]/N=C/C=N\Nc1cccc(Nc2nc(NC3CCCCC3NC)ccc2C(N)=O)c1.

What is the InChIKey of 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?

The InChIKey is UJFYIMJEWJCSFW-ZJWDRRBSSA-N. The full InChI is InChI=1S/C21H28N8O/c1-24-17-7-2-3-8-18(17)27-19-10-9-16(20(23)30)21(28-19)26-14-5-4-6-15(13-14)29-25-12-11-22/h4-6,9-13,17-18,22,24,29H,2-3,7-8H2,1H3,(H2,23,30)(H2,26,27,28)/b22-11+,25-12-.

What are the key properties of 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?

2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.91, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 129192194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).