4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

C48H45ClF6N14O8 — CID 160523189

About 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 160523189) has the molecular formula C48H45ClF6N14O8 and a molecular weight of 1095.42 g/mol. Its IUPAC name is 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
• PubChem CID: 160523189
• Molecular Formula: C48H45ClF6N14O8
• Molecular Weight: 1095.42 g/mol
• Exact Mass: 1094.31
• IUPAC Name: 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)CCCl.CC(=O)CCn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
• InChI: InChI=1S/C24H22F3N7O4.C20H16F3N7O3.C4H7ClO/c1-13(35)7-8-34-22(37)20-21(32(3)23(34)38)29-12-33(20)11-19(36)31-18-6-4-5-17(30-18)15-9-16(24(25,26)27)14(2)28-10-15;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(6)2-3-5/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,30,31,36);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-3H2,1H3
• InChIKey: QUNXQHBBTGZTCJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 278.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.42
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

The IUPAC name of 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 160523189) is 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

What is the SMILES notation for 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

The canonical SMILES for 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is CC(=O)CCCl.CC(=O)CCn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.

What is the InChIKey of 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

The InChIKey is QUNXQHBBTGZTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O4.C20H16F3N7O3.C4H7ClO/c1-13(35)7-8-34-22(37)20-21(32(3)23(34)38)29-12-33(20)11-19(36)31-18-6-4-5-17(30-18)15-9-16(24(25,26)27)14(2)28-10-15;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(6)2-3-5/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,30,31,36);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-3H2,1H3.

What are the key properties of 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?

4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 1095.42 g/mol, XLogP of 5.35, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorobutan-2-one;2-[3-methyl-2,6-dioxo-1-(3-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 160523189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).