[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid

C42H46N16O7 — CID 172988286

About [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid

[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid (PubChem CID 172988286) has the molecular formula C42H46N16O7 and a molecular weight of 886.93 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
• PubChem CID: 172988286
• Molecular Formula: C42H46N16O7
• Molecular Weight: 886.93 g/mol
• Exact Mass: 886.37
• IUPAC Name: [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
• SMILES: C/C(N)=N/O.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C
• InChI: InChI=1S/C21H22N8O3.C19H18N6O3.C2H6N2O/c1-12-14(21(31)32-29-13(2)22)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-24-17)27-28-19(16)20(30)23-3;1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2;1-2(3)4-5/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27);3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24);5H,1H3,(H2,3,4)
• InChIKey: OZOTUSDZGWRXMB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 344.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.93
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?

The IUPAC name of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid (CID 172988286) is [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid.

What is the SMILES notation for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?

The canonical SMILES for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid is C/C(N)=N/O.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C.

What is the InChIKey of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?

The InChIKey is OZOTUSDZGWRXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3.C19H18N6O3.C2H6N2O/c1-12-14(21(31)32-29-13(2)22)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-24-17)27-28-19(16)20(30)23-3;1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2;1-2(3)4-5/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27);3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24);5H,1H3,(H2,3,4).

What are the key properties of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?

[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid has a molecular weight of 886.93 g/mol, XLogP of 4.95, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 172988286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).