2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C79H88BBr2N21O6 — CID 161495724

About 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 161495724) has the molecular formula C79H88BBr2N21O6 and a molecular weight of 1598.33 g/mol. Its IUPAC name is 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• PubChem CID: 161495724
• Molecular Formula: C79H88BBr2N21O6
• Molecular Weight: 1598.33 g/mol
• Exact Mass: 1595.57
• IUPAC Name: 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: CC(C)(O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.CC(C)(O)c1ccc(-n2cncn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1
• InChI: InChI=1S/C26H28N8O.C22H24BrN5O.C21H20BrN5O2.C10H16BN3O2/c1-25(2,3)34-22-8-6-16(17-12-29-24(27)30-13-17)10-20(22)32-23(34)19-11-18(26(4,5)35)7-9-21(19)33-15-28-14-31-33;1-21(2,3)28-19-9-7-15(23)11-17(19)26-20(28)16-10-14(22(4,5)29)6-8-18(16)27-13-24-12-25-27;1-21(2,3)27-18-8-6-14(22)10-16(18)25-19(27)15-9-13(20(28)29-4)5-7-17(15)26-12-23-11-24-26;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h6-15,35H,1-5H3,(H2,27,29,30);6-13,29H,1-5H3;5-12H,1-4H3;5-6H,1-4H3,(H2,12,13,14)
• InChIKey: WGEFEKFDFGHLPZ-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 334.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.33
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The IUPAC name of 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 161495724) is 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

What is the SMILES notation for 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The canonical SMILES for 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC(C)(O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.CC(C)(O)c1ccc(-n2cncn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1.

What is the InChIKey of 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The InChIKey is WGEFEKFDFGHLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O.C22H24BrN5O.C21H20BrN5O2.C10H16BN3O2/c1-25(2,3)34-22-8-6-16(17-12-29-24(27)30-13-17)10-20(22)32-23(34)19-11-18(26(4,5)35)7-9-21(19)33-15-28-14-31-33;1-21(2,3)28-19-9-7-15(23)11-17(19)26-20(28)16-10-14(22(4,5)29)6-8-18(16)27-13-24-12-25-27;1-21(2,3)27-18-8-6-14(22)10-16(18)25-19(27)15-9-13(20(28)29-4)5-7-17(15)26-12-23-11-24-26;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h6-15,35H,1-5H3,(H2,27,29,30);6-13,29H,1-5H3;5-12H,1-4H3;5-6H,1-4H3,(H2,12,13,14).

What are the key properties of 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1598.33 g/mol, XLogP of 14.28, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 161495724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).