2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid

C35H35BFN5O4 — CID 69302878

About 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid

2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid (PubChem CID 69302878) has the molecular formula C35H35BFN5O4 and a molecular weight of 619.51 g/mol. Its IUPAC name is 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid
• PubChem CID: 69302878
• Molecular Formula: C35H35BFN5O4
• Molecular Weight: 619.51 g/mol
• Exact Mass: 619.28
• IUPAC Name: 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid
• SMILES: CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n1CCC1CC(CC(=O)O)OB(c2ccccc2)O1
• InChI: InChI=1S/C35H35BFN5O4/c1-23(2)34-41-32(24-13-15-26(37)16-14-24)33(30-17-19-38-35(40-30)39-27-11-7-4-8-12-27)42(34)20-18-28-21-29(22-31(43)44)46-36(45-28)25-9-5-3-6-10-25/h3-17,19,23,28-29H,18,20-22H2,1-2H3,(H,43,44)(H,38,39,40)
• InChIKey: SMGXLIGGQXRUAS-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid?

The IUPAC name of 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid (CID 69302878) is 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid.

What is the SMILES notation for 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid?

The canonical SMILES for 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid is CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n1CCC1CC(CC(=O)O)OB(c2ccccc2)O1.

What is the InChIKey of 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid?

The InChIKey is SMGXLIGGQXRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BFN5O4/c1-23(2)34-41-32(24-13-15-26(37)16-14-24)33(30-17-19-38-35(40-30)39-27-11-7-4-8-12-27)42(34)20-18-28-21-29(22-31(43)44)46-36(45-28)25-9-5-3-6-10-25/h3-17,19,23,28-29H,18,20-22H2,1-2H3,(H,43,44)(H,38,39,40).

What are the key properties of 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid?

2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid has a molecular weight of 619.51 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetic acid is sourced from PubChem (CID 69302878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).