tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane

C41H48BFN4O4S — CID 143450682

IUPACtert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane
SMILESCC.CCCSc1nccc(-c2c(-c3ccc(F)cc3)nc(-c3ccccc3)n2CCC2CC(CC(=O)OC(C)(C)C)OB(c3ccccc3)O2)n1
InChIInChI=1S/C39H42BFN4O4S.C2H6/c1-5-24-50-38-42-22-20-33(43-38)36-35(27-16-18-30(41)19-17-27)44-37(28-12-8-6-9-13-28)45(36)23-21-31-25-32(26-34(46)47-39(2,3)4)49-40(48-31)29-14-10-7-11-15-29;1-2/h6-20,22,31-32H,5,21,23-26H2,1-4H3;1-2H3
InChIKeyCNPOCFWAJUPBSS-UHFFFAOYSA-N
MW722.74 g/mol
LogP9.03
Rot. Bonds12

About tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane

tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane (PubChem CID 143450682) has the molecular formula C41H48BFN4O4S and a molecular weight of 722.74 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane
PubChem CID143450682
Molecular FormulaC41H48BFN4O4S
Molecular Weight722.74 g/mol
Exact Mass722.35
IUPAC Nametert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane
SMILESCC.CCCSc1nccc(-c2c(-c3ccc(F)cc3)nc(-c3ccccc3)n2CCC2CC(CC(=O)OC(C)(C)C)OB(c3ccccc3)O2)n1
InChIInChI=1S/C39H42BFN4O4S.C2H6/c1-5-24-50-38-42-22-20-33(43-38)36-35(27-16-18-30(41)19-17-27)44-37(28-12-8-6-9-13-28)45(36)23-21-31-25-32(26-34(46)47-39(2,3)4)49-40(48-31)29-14-10-7-11-15-29;1-2/h6-20,22,31-32H,5,21,23-26H2,1-4H3;1-2H3
InChIKeyCNPOCFWAJUPBSS-UHFFFAOYSA-N
XLogP9.03
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane (CID 143450682) is tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane is CC.CCCSc1nccc(-c2c(-c3ccc(F)cc3)nc(-c3ccccc3)n2CCC2CC(CC(=O)OC(C)(C)C)OB(c3ccccc3)O2)n1.
What is the InChIKey of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane?
The InChIKey is CNPOCFWAJUPBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42BFN4O4S.C2H6/c1-5-24-50-38-42-22-20-33(43-38)36-35(27-16-18-30(41)19-17-27)44-37(28-12-8-6-9-13-28)45(36)23-21-31-25-32(26-34(46)47-39(2,3)4)49-40(48-31)29-14-10-7-11-15-29;1-2/h6-20,22,31-32H,5,21,23-26H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane?
tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane has a molecular weight of 722.74 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane is sourced from PubChem (CID 143450682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).