N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C65H72B3Br2F9N18O14 — CID 158443424

About N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158443424) has the molecular formula C65H72B3Br2F9N18O14 and a molecular weight of 1692.63 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158443424
• Molecular Formula: C65H72B3Br2F9N18O14
• Molecular Weight: 1692.63 g/mol
• Exact Mass: 1690.40
• IUPAC Name: N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)(F)c1ncc(Br)cn1
• InChI: InChI=1S/C21H17F3N8O4.C16H15BrN6O4.C12H24B2O4.C11H14BF3N2O2.C5H2BrF3N2/c1-11(33)8-32-18(35)16-17(30(2)20(32)36)27-10-31(16)9-15(34)29-14-5-3-4-13(28-14)12-6-25-19(26-7-12)21(22,23)24;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;6-3-1-10-4(11-2-3)5(7,8)9/h3-7,10H,8-9H2,1-2H3,(H,28,29,34);3-5,8H,6-7H2,1-2H3,(H,19,20,25);1-8H3;5-6H,1-4H3;1-2H
• InChIKey: HDCDAMDFVMIDHI-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 374.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.63
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

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;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158443424) is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)(F)c1ncc(Br)cn1.

What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HDCDAMDFVMIDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O4.C16H15BrN6O4.C12H24B2O4.C11H14BF3N2O2.C5H2BrF3N2/c1-11(33)8-32-18(35)16-17(30(2)20(32)36)27-10-31(16)9-15(34)29-14-5-3-4-13(28-14)12-6-25-19(26-7-12)21(22,23)24;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;6-3-1-10-4(11-2-3)5(7,8)9/h3-7,10H,8-9H2,1-2H3,(H,28,29,34);3-5,8H,6-7H2,1-2H3,(H,19,20,25);1-8H3;5-6H,1-4H3;1-2H.

What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1692.63 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 30 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;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158443424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).