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

C50H43ClF6N16O8 — CID 158963363

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

3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 158963363) has the molecular formula C50H43ClF6N16O8 and a molecular weight of 1145.44 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
• PubChem CID: 158963363
• Molecular Formula: C50H43ClF6N16O8
• Molecular Weight: 1145.44 g/mol
• Exact Mass: 1144.30
• IUPAC Name: 3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
• SMILES: Cc1cc(CCl)no1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
• InChI: InChI=1S/C25H21F3N8O4.C20H16F3N7O3.C5H6ClNO/c1-13-7-16(33-40-13)10-36-23(38)21-22(34(3)24(36)39)30-12-35(21)11-20(37)32-19-6-4-5-18(31-19)15-8-17(25(26,27)28)14(2)29-9-15;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;1-4-2-5(3-6)7-8-4/h4-9,12H,10-11H2,1-3H3,(H,31,32,37);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2H,3H2,1H3
• InChIKey: JMWZEGHAOBKGDO-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 296.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.44
LogP ≤ 5	6.23
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)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

The IUPAC name of 3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 158963363) is 3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

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

The canonical SMILES for 3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1cc(CCl)no1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.

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

The InChIKey is JMWZEGHAOBKGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O4.C20H16F3N7O3.C5H6ClNO/c1-13-7-16(33-40-13)10-36-23(38)21-22(34(3)24(36)39)30-12-35(21)11-20(37)32-19-6-4-5-18(31-19)15-8-17(25(26,27)28)14(2)29-9-15;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;1-4-2-5(3-6)7-8-4/h4-9,12H,10-11H2,1-3H3,(H,31,32,37);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2H,3H2,1H3.

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

3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 1145.44 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-5-methyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 158963363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).