3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane

C49H48BBr3N14O2 — CID 159885440

About 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane (PubChem CID 159885440) has the molecular formula C49H48BBr3N14O2 and a molecular weight of 1115.54 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane.

Molecular Properties

• Compound Name: 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane
• PubChem CID: 159885440
• Molecular Formula: C49H48BBr3N14O2
• Molecular Weight: 1115.54 g/mol
• Exact Mass: 1112.17
• IUPAC Name: 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane
• SMILES: BrB(Br)Br.CC(C)(C)n1c(-c2cc(O)ccc2-n2cccn2)nc2cc(-c3cnc(N)nc3)ccc21.COc1ccc(-n2cccn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
• InChI: InChI=1S/C25H25N7O.C24H23N7O.BBr3/c1-25(2,3)32-22-8-6-16(17-14-27-24(26)28-15-17)12-20(22)30-23(32)19-13-18(33-4)7-9-21(19)31-11-5-10-29-31;1-24(2,3)31-21-7-5-15(16-13-26-23(25)27-14-16)11-19(21)29-22(31)18-12-17(32)6-8-20(18)30-10-4-9-28-30;2-1(3)4/h5-15H,1-4H3,(H2,26,27,28);4-14,32H,1-3H3,(H2,25,26,27)
• InChIKey: NUBQORLGEREVDK-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 204.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.54
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane?

The IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane (CID 159885440) is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane.

What is the SMILES notation for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane?

The canonical SMILES for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane is BrB(Br)Br.CC(C)(C)n1c(-c2cc(O)ccc2-n2cccn2)nc2cc(-c3cnc(N)nc3)ccc21.COc1ccc(-n2cccn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.

What is the InChIKey of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane?

The InChIKey is NUBQORLGEREVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O.C24H23N7O.BBr3/c1-25(2,3)32-22-8-6-16(17-14-27-24(26)28-15-17)12-20(22)30-23(32)19-13-18(33-4)7-9-21(19)31-11-5-10-29-31;1-24(2,3)31-21-7-5-15(16-13-26-23(25)27-14-16)11-19(21)29-22(31)18-12-17(32)6-8-20(18)30-10-4-9-28-30;2-1(3)4/h5-15H,1-4H3,(H2,26,27,28);4-14,32H,1-3H3,(H2,25,26,27);.

What are the key properties of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane?

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane has a molecular weight of 1115.54 g/mol, XLogP of 11.24, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-pyrazol-1-ylphenol;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;tribromoborane is sourced from PubChem (CID 159885440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).