2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol

C26H26N4OS2 — CID 142855073

IUPAC2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1cc(NSc2ccc(C3=CCC=CC=C3)cc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C26H26N4OS2/c31-17-16-27-24-18-25(29-26(28-24)32-19-20-8-4-3-5-9-20)30-33-23-14-12-22(13-15-23)21-10-6-1-2-7-11-21/h1-6,8-15,18,31H,7,16-17,19H2,(H2,27,28,29,30)
InChIKeyGLAYFTLXLGAOJL-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.19
Rot. Bonds10

About 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol

2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol (PubChem CID 142855073) has the molecular formula C26H26N4OS2 and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol
PubChem CID142855073
Molecular FormulaC26H26N4OS2
Molecular Weight474.66 g/mol
Exact Mass474.15
IUPAC Name2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1cc(NSc2ccc(C3=CCC=CC=C3)cc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C26H26N4OS2/c31-17-16-27-24-18-25(29-26(28-24)32-19-20-8-4-3-5-9-20)30-33-23-14-12-22(13-15-23)21-10-6-1-2-7-11-21/h1-6,8-15,18,31H,7,16-17,19H2,(H2,27,28,29,30)
InChIKeyGLAYFTLXLGAOJL-UHFFFAOYSA-N
XLogP6.19
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol (CID 142855073) is 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol is OCCNc1cc(NSc2ccc(C3=CCC=CC=C3)cc2)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol?
The InChIKey is GLAYFTLXLGAOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS2/c31-17-16-27-24-18-25(29-26(28-24)32-19-20-8-4-3-5-9-20)30-33-23-14-12-22(13-15-23)21-10-6-1-2-7-11-21/h1-6,8-15,18,31H,7,16-17,19H2,(H2,27,28,29,30).
What are the key properties of 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol?
2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol has a molecular weight of 474.66 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 142855073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).