6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C71H80BBrClF6N15O4 — CID 158826558

About 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 158826558) has the molecular formula C71H80BBrClF6N15O4 and a molecular weight of 1447.68 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

• Compound Name: 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• PubChem CID: 158826558
• Molecular Formula: C71H80BBrClF6N15O4
• Molecular Weight: 1447.68 g/mol
• Exact Mass: 1445.54
• IUPAC Name: 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• SMILES: Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Cc1nc2c(F)cc(Br)cc2n1C(C)C
• InChI: InChI=1S/C28H31F2N7O2.C17H24BFN2O2.C15H13ClF2N4.C11H12BrFN2/c1-15(2)37-16(3)32-25-19(29)11-18(12-22(25)37)24-20(30)13-31-26(35-24)34-23-8-7-17-14-36(10-9-21(17)33-23)27(38)39-28(4,5)6;1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h7-8,11-13,15H,9-10,14H2,1-6H3,(H,31,33,34,35);8-10H,1-7H3;4-7H,1-3H3;4-6H,1-3H3
• InChIKey: IWNIJCPRVTZZGS-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 195.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.68
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The IUPAC name of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 158826558) is 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

What is the SMILES notation for 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The canonical SMILES for 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Cc1nc2c(F)cc(Br)cc2n1C(C)C.

What is the InChIKey of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The InChIKey is IWNIJCPRVTZZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2.C17H24BFN2O2.C15H13ClF2N4.C11H12BrFN2/c1-15(2)37-16(3)32-25-19(29)11-18(12-22(25)37)24-20(30)13-31-26(35-24)34-23-8-7-17-14-36(10-9-21(17)33-23)27(38)39-28(4,5)6;1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h7-8,11-13,15H,9-10,14H2,1-6H3,(H,31,33,34,35);8-10H,1-7H3;4-7H,1-3H3;4-6H,1-3H3.

What are the key properties of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 1447.68 g/mol, XLogP of 17.60, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 158826558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).