N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide

C44H40BBrCl2N12O10 — CID 158798541

About N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (PubChem CID 158798541) has the molecular formula C44H40BBrCl2N12O10 and a molecular weight of 1058.50 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
• PubChem CID: 158798541
• Molecular Formula: C44H40BBrCl2N12O10
• Molecular Weight: 1058.50 g/mol
• Exact Mass: 1056.16
• IUPAC Name: N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
• SMILES: CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.OB(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H19ClN6O4.C16H15BrN6O4.C6H6BClO2/c1-13(30)10-29-21(32)19-20(27(2)22(29)33)24-12-28(19)11-18(31)26-17-5-3-4-16(25-17)14-6-8-15(23)9-7-14;1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11;8-6-3-1-5(2-4-6)7(9)10/h3-9,12H,10-11H2,1-2H3,(H,25,26,31);3-5,8H,6-7H2,1-2H3,(H,19,20,25);1-4,9-10H
• InChIKey: ITEFSEGFZCXFAV-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 282.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.50
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?

The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (CID 158798541) is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.

What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?

The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.OB(O)c1ccc(Cl)cc1.

What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?

The InChIKey is ITEFSEGFZCXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4.C16H15BrN6O4.C6H6BClO2/c1-13(30)10-29-21(32)19-20(27(2)22(29)33)24-12-28(19)11-18(31)26-17-5-3-4-16(25-17)14-6-8-15(23)9-7-14;1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11;8-6-3-1-5(2-4-6)7(9)10/h3-9,12H,10-11H2,1-2H3,(H,25,26,31);3-5,8H,6-7H2,1-2H3,(H,19,20,25);1-4,9-10H.

What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide has a molecular weight of 1058.50 g/mol, XLogP of 2.14, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is sourced from PubChem (CID 158798541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).