4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide

C26H29N9O6 — CID 154666292

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide (PubChem CID 154666292) has the molecular formula C26H29N9O6 and a molecular weight of 563.58 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
• PubChem CID: 154666292
• Molecular Formula: C26H29N9O6
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
• SMILES: COc1c(Nc2cc(NC(=O)N(C)CCc3ccccc3)nnc2C(=O)NC(O)(O)O)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C26H29N9O6/c1-34(13-12-16-8-5-4-6-9-16)25(37)29-20-14-19(21(32-31-20)24(36)30-26(38,39)40)28-18-11-7-10-17(22(18)41-3)23-27-15-35(2)33-23/h4-11,14-15,38-40H,12-13H2,1-3H3,(H,30,36)(H2,28,29,31,37)
• InChIKey: SRMOIDXYTBTKKH-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 199.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide (CID 154666292) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide is COc1c(Nc2cc(NC(=O)N(C)CCc3ccccc3)nnc2C(=O)NC(O)(O)O)cccc1-c1ncn(C)n1.

What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

The InChIKey is SRMOIDXYTBTKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O6/c1-34(13-12-16-8-5-4-6-9-16)25(37)29-20-14-19(21(32-31-20)24(36)30-26(38,39)40)28-18-11-7-10-17(22(18)41-3)23-27-15-35(2)33-23/h4-11,14-15,38-40H,12-13H2,1-3H3,(H,30,36)(H2,28,29,31,37).

What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 1.05, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 154666292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).