[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid

C30H36BFN6O2Si — CID 156662247

About [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid

[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid (PubChem CID 156662247) has the molecular formula C30H36BFN6O2Si and a molecular weight of 570.55 g/mol. Its IUPAC name is [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid
• PubChem CID: 156662247
• Molecular Formula: C30H36BFN6O2Si
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.27
• IUPAC Name: [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid
• SMILES: CB(O)N1C[C@](C)(CO[Si](C)(C)C(C)(C)C)c2cc(-c3nc(Nc4cc(C#N)ccc4C)ncc3F)cc(C#N)c21
• InChI: InChI=1S/C30H36BFN6O2Si/c1-19-9-10-20(14-33)11-25(19)36-28-35-16-24(32)26(37-28)21-12-22(15-34)27-23(13-21)30(5,17-38(27)31(6)39)18-40-41(7,8)29(2,3)4/h9-13,16,39H,17-18H2,1-8H3,(H,35,36,37)/t30-/m1/s1
• InChIKey: BHDVOJVTVQFVRF-SSEXGKCCSA-N
• XLogP: 6.29
• TPSA: 118.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	6.29
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 [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid?

The IUPAC name of [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid (CID 156662247) is [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid.

What is the SMILES notation for [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid?

The canonical SMILES for [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid is CB(O)N1C[C@](C)(CO[Si](C)(C)C(C)(C)C)c2cc(-c3nc(Nc4cc(C#N)ccc4C)ncc3F)cc(C#N)c21.

What is the InChIKey of [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid?

The InChIKey is BHDVOJVTVQFVRF-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H36BFN6O2Si/c1-19-9-10-20(14-33)11-25(19)36-28-35-16-24(32)26(37-28)21-12-22(15-34)27-23(13-21)30(5,17-38(27)31(6)39)18-40-41(7,8)29(2,3)4/h9-13,16,39H,17-18H2,1-8H3,(H,35,36,37)/t30-/m1/s1.

What are the key properties of [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid?

[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid has a molecular weight of 570.55 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid is sourced from PubChem (CID 156662247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).