(2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate

C23H28N10O3 — CID 142329854

About (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate

(2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate (PubChem CID 142329854) has the molecular formula C23H28N10O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate.

Molecular Properties

• Compound Name: (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate
• PubChem CID: 142329854
• Molecular Formula: C23H28N10O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.23
• IUPAC Name: (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate
• SMILES: [H]/N=C(\O/C(CO)=N/[H])c1cnc(N/C(N)=C/C=C(/C)N)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C23H28N10O3/c1-13(24)7-8-18(25)31-20-9-17(15(10-28-20)22(27)36-19(26)11-34)30-16-6-4-5-14(21(16)35-3)23-29-12-33(2)32-23/h4-10,12,26-27,34H,11,24-25H2,1-3H3,(H2,28,30,31)/b13-7-,18-8+,26-19+,27-22-
• InChIKey: KOVRMOIHDDCYFC-XEUWCFNTSA-N
• XLogP: 2.02
• TPSA: 206.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate?

The IUPAC name of (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate (CID 142329854) is (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate.

What is the SMILES notation for (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate?

The canonical SMILES for (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate is [H]/N=C(\O/C(CO)=N/[H])c1cnc(N/C(N)=C/C=C(/C)N)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate?

The InChIKey is KOVRMOIHDDCYFC-XEUWCFNTSA-N. The full InChI is InChI=1S/C23H28N10O3/c1-13(24)7-8-18(25)31-20-9-17(15(10-28-20)22(27)36-19(26)11-34)30-16-6-4-5-14(21(16)35-3)23-29-12-33(2)32-23/h4-10,12,26-27,34H,11,24-25H2,1-3H3,(H2,28,30,31)/b13-7-,18-8+,26-19+,27-22-.

What are the key properties of (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate?

(2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate has a molecular weight of 492.54 g/mol, XLogP of 2.02, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxyethanimidoyl) 6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboximidate is sourced from PubChem (CID 142329854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).