[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C116H120BBr3F2N28O15 — CID 161118507

About [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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 161118507) has the molecular formula C116H120BBr3F2N28O15 and a molecular weight of 2434.94 g/mol. Its IUPAC name is [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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: [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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: 161118507
• Molecular Formula: C116H120BBr3F2N28O15
• Molecular Weight: 2434.94 g/mol
• Exact Mass: 2430.71
• IUPAC Name: [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: C1=NC=NC1.CC(C)(C)Nc1ccc(Br)cc1N.CC(C)(C)n1c(-c2cc(CO)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2cc(CO)ccc2-n2cncn2)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1.COC(=O)c1ccc(-n2cncn2)c(C=O)c1.COC(=O)c1ccc(F)c(C=O)c1.O=Cc1cc(C(=O)O)ccc1F
• InChI: InChI=1S/C24H24N8O.C21H20BrN5O2.C20H20BrN5O.C11H9N3O3.C10H16BN3O2.C10H15BrN2.C9H7FO3.C8H5FO3.C3H4N2/c1-24(2,3)32-21-7-5-16(17-10-27-23(25)28-11-17)9-19(21)30-22(32)18-8-15(12-33)4-6-20(18)31-14-26-13-29-31;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;1-20(2,3)26-18-7-5-14(21)9-16(18)24-19(26)15-8-13(10-27)4-6-17(15)25-12-22-11-23-25;1-17-11(16)8-2-3-10(9(4-8)5-15)14-7-12-6-13-14;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-10(2,3)13-9-5-4-7(11)6-8(9)12;1-13-9(12)6-2-3-8(10)7(4-6)5-11;9-7-2-1-5(8(11)12)3-6(7)4-10;1-2-5-3-4-1/h4-11,13-14,33H,12H2,1-3H3,(H2,25,27,28);5-12H,1-4H3;4-9,11-12,27H,10H2,1-3H3;2-7H,1H3;5-6H,1-4H3,(H2,12,13,14);4-6,13H,12H2,1-3H3;2-5H,1H3;1-4H,(H,11,12);1,3H,2H2
• InChIKey: UKQFKKBYSREFNG-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 569.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2434.94
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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 [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 161118507) is [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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 [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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 [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is C1=NC=NC1.CC(C)(C)Nc1ccc(Br)cc1N.CC(C)(C)n1c(-c2cc(CO)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2cc(CO)ccc2-n2cncn2)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(Br)ccc3n2C(C)(C)C)c1.COC(=O)c1ccc(-n2cncn2)c(C=O)c1.COC(=O)c1ccc(F)c(C=O)c1.O=Cc1cc(C(=O)O)ccc1F.

What is the InChIKey of [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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 UKQFKKBYSREFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O.C21H20BrN5O2.C20H20BrN5O.C11H9N3O3.C10H16BN3O2.C10H15BrN2.C9H7FO3.C8H5FO3.C3H4N2/c1-24(2,3)32-21-7-5-16(17-10-27-23(25)28-11-17)9-19(21)30-22(32)18-8-15(12-33)4-6-20(18)31-14-26-13-29-31;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;1-20(2,3)26-18-7-5-14(21)9-16(18)24-19(26)15-8-13(10-27)4-6-17(15)25-12-22-11-23-25;1-17-11(16)8-2-3-10(9(4-8)5-15)14-7-12-6-13-14;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-10(2,3)13-9-5-4-7(11)6-8(9)12;1-13-9(12)6-2-3-8(10)7(4-6)5-11;9-7-2-1-5(8(11)12)3-6(7)4-10;1-2-5-3-4-1/h4-11,13-14,33H,12H2,1-3H3,(H2,25,27,28);5-12H,1-4H3;4-9,11-12,27H,10H2,1-3H3;2-7H,1H3;5-6H,1-4H3,(H2,12,13,14);4-6,13H,12H2,1-3H3;2-5H,1H3;1-4H,(H,11,12);1,3H,2H2.

What are the key properties of [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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 2434.94 g/mol, XLogP of 19.78, 19 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;4-fluoro-3-formylbenzoic acid;4H-imidazole;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;methyl 4-fluoro-3-formylbenzoate;methyl 3-formyl-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 161118507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).