3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

C48H39ClF6N16O8 — CID 157063531

About 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 157063531) has the molecular formula C48H39ClF6N16O8 and a molecular weight of 1117.38 g/mol. Its IUPAC name is 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
• PubChem CID: 157063531
• Molecular Formula: C48H39ClF6N16O8
• Molecular Weight: 1117.38 g/mol
• Exact Mass: 1116.27
• IUPAC Name: 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
• SMILES: Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cc1C(F)(F)F.ClCc1ccon1
• InChI: InChI=1S/C24H19F3N8O4.C20H16F3N7O3.C4H4ClNO/c1-13-16(24(25,26)27)8-14(9-28-13)17-4-3-5-18(30-17)31-19(36)11-34-12-29-21-20(34)22(37)35(23(38)33(21)2)10-15-6-7-39-32-15;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;5-3-4-1-2-7-6-4/h3-9,12H,10-11H2,1-2H3,(H,30,31,36);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);1-2H,3H2
• InChIKey: ABPINYHVUUTONP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 296.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.38
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

The IUPAC name of 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 157063531) is 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

What is the SMILES notation for 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

The canonical SMILES for 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cc1C(F)(F)F.ClCc1ccon1.

What is the InChIKey of 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

The InChIKey is ABPINYHVUUTONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O4.C20H16F3N7O3.C4H4ClNO/c1-13-16(24(25,26)27)8-14(9-28-13)17-4-3-5-18(30-17)31-19(36)11-34-12-29-21-20(34)22(37)35(23(38)33(21)2)10-15-6-7-39-32-15;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;5-3-4-1-2-7-6-4/h3-9,12H,10-11H2,1-2H3,(H,30,31,36);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);1-2H,3H2.

What are the key properties of 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 1117.38 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-1,2-oxazole;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 157063531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).