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

C50H40BBrF4N14O8 — CID 159103600

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

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 159103600) has the molecular formula C50H40BBrF4N14O8 and a molecular weight of 1131.67 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
• PubChem CID: 159103600
• Molecular Formula: C50H40BBrF4N14O8
• Molecular Weight: 1131.67 g/mol
• Exact Mass: 1130.24
• IUPAC Name: N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
• SMILES: Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1.OB(O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H19F2N7O3.C19H16BrN7O3.C6H5BF2O2/c1-32-23-22(24(36)34(25(32)37)12-16-5-2-3-10-28-16)33(14-29-23)13-21(35)31-20-7-4-6-19(30-20)15-8-9-17(26)18(27)11-15;1-25-17-16(18(29)27(19(25)30)9-12-5-2-3-8-21-12)26(11-22-17)10-15(28)24-14-7-4-6-13(20)23-14;8-5-2-1-4(7(10)11)3-6(5)9/h2-11,14H,12-13H2,1H3,(H,30,31,35);2-8,11H,9-10H2,1H3,(H,23,24,28);1-3,10-11H
• InChIKey: KDPFEPVQUQKVBM-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 273.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.67
LogP ≤ 5	3.10
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-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?

The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 159103600) is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

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

The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1.OB(O)c1ccc(F)c(F)c1.

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

The InChIKey is KDPFEPVQUQKVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O3.C19H16BrN7O3.C6H5BF2O2/c1-32-23-22(24(36)34(25(32)37)12-16-5-2-3-10-28-16)33(14-29-23)13-21(35)31-20-7-4-6-19(30-20)15-8-9-17(26)18(27)11-15;1-25-17-16(18(29)27(19(25)30)9-12-5-2-3-8-21-12)26(11-22-17)10-15(28)24-14-7-4-6-13(20)23-14;8-5-2-1-4(7(10)11)3-6(5)9/h2-11,14H,12-13H2,1H3,(H,30,31,35);2-8,11H,9-10H2,1H3,(H,23,24,28);1-3,10-11H.

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

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 1131.67 g/mol, XLogP of 3.10, 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-(pyridin-2-ylmethyl)purin-7-yl]acetamide;(3,4-difluorophenyl)boronic acid;N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 159103600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).