2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide

C57H50FN21O9 — CID 159011062

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide (PubChem CID 159011062) has the molecular formula C57H50FN21O9 and a molecular weight of 1192.16 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
• PubChem CID: 159011062
• Molecular Formula: C57H50FN21O9
• Molecular Weight: 1192.16 g/mol
• Exact Mass: 1191.41
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(F)cc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccn3)cn2)n(C)c1=O
• InChI: InChI=1S/C19H16FN7O3.2C19H17N7O3/c1-25-17-16(18(29)26(2)19(25)30)27(10-21-17)9-15(28)22-14-8-7-13(23-24-14)11-3-5-12(20)6-4-11;1-24-17-16(18(28)25(2)19(24)29)26(11-22-17)10-15(27)23-14-7-6-12(9-21-14)13-5-3-4-8-20-13;1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,22,24,28);2*3-9,11H,10H2,1-2H3,(H,21,23,27)
• InChIKey: JSMKGEMCBYFYGN-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 350.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.16
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide (CID 159011062) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(F)cc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccn3)cn2)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?

The InChIKey is JSMKGEMCBYFYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O3.2C19H17N7O3/c1-25-17-16(18(29)26(2)19(25)30)27(10-21-17)9-15(28)22-14-8-7-13(23-24-14)11-3-5-12(20)6-4-11;1-24-17-16(18(28)25(2)19(24)29)26(11-22-17)10-15(27)23-14-7-6-12(9-21-14)13-5-3-4-8-20-13;1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,22,24,28);2*3-9,11H,10H2,1-2H3,(H,21,23,27).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide has a molecular weight of 1192.16 g/mol, XLogP of 1.73, 12 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 159011062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).