[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide

C42H42N16O5 — CID 172940912

About [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide

[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide (PubChem CID 172940912) has the molecular formula C42H42N16O5 and a molecular weight of 850.90 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide
• PubChem CID: 172940912
• Molecular Formula: C42H42N16O5
• Molecular Weight: 850.90 g/mol
• Exact Mass: 850.35
• IUPAC Name: [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide
• SMILES: CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(-c2nc(C)no2)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C
• InChI: InChI=1S/C21H22N8O3.C21H20N8O2/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;1-12-14(21-24-13(2)29-31-21)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-23-17)27-28-19(16)20(30)22-3/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27);4-11H,1-3H3,(H,22,30)(H2,23,25,26,27)
• InChIKey: ZSXWZMQZMJMTOA-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 287.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	7
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_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-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?

The IUPAC name of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide (CID 172940912) is [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide.

What is the SMILES notation for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?

The canonical SMILES for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide is CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(-c2nc(C)no2)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-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?

The InChIKey is ZSXWZMQZMJMTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3.C21H20N8O2/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;1-12-14(21-24-13(2)29-31-21)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-23-17)27-28-19(16)20(30)22-3/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27);4-11H,1-3H3,(H,22,30)(H2,23,25,26,27).

What are the key properties of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?

[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide has a molecular weight of 850.90 g/mol, XLogP of 5.86, 13 rotatable bonds, 7 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-methyl-4-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 172940912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).