N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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

C73H78B3Br2F9N20O12 — CID 158771100

About N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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 158771100) has the molecular formula C73H78B3Br2F9N20O12 and a molecular weight of 1790.78 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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: 158771100
• Molecular Formula: C73H78B3Br2F9N20O12
• Molecular Weight: 1790.78 g/mol
• Exact Mass: 1788.46
• IUPAC Name: N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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: 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.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.FC(F)(F)c1ncc(Br)cn1
• InChI: InChI=1S/C25H20F3N9O3.C20H18BrN7O3.C12H24B2O4.C11H14BF3N2O2.C5H2BrF3N2/c1-14-32-21-20(22(39)37(24(40)35(21)2)12-16-6-3-4-9-29-16)36(14)13-19(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28;1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13;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/h3-11H,12-13H2,1-2H3,(H,33,34,38);3-9H,10-11H2,1-2H3,(H,24,25,29);1-8H3;5-6H,1-4H3;1-2H
• InChIKey: IPWKHMOFFWSSBQ-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 366.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.78
LogP ≤ 5	9.90
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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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 158771100) is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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 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.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.FC(F)(F)c1ncc(Br)cn1.

What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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 IPWKHMOFFWSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N9O3.C20H18BrN7O3.C12H24B2O4.C11H14BF3N2O2.C5H2BrF3N2/c1-14-32-21-20(22(39)37(24(40)35(21)2)12-16-6-3-4-9-29-16)36(14)13-19(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28;1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13;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/h3-11H,12-13H2,1-2H3,(H,33,34,38);3-9H,10-11H2,1-2H3,(H,24,25,29);1-8H3;5-6H,1-4H3;1-2H.

What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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 1790.78 g/mol, XLogP of 9.90, 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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;5-bromo-2-(trifluoromethyl)pyrimidine;2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)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 158771100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).