[2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury

C24H27HgN5O3PS — CID 142871259

IUPAC[2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury
SMILESCc1cc(C)c(S(=O)(=O)NCCCCNc2cc(-c3ccccc3O)nc3c(P)cnn23)c([Hg])c1
InChIInChI=1S/C24H27N5O3PS.Hg/c1-16-9-10-22(17(2)13-16)34(31,32)27-12-6-5-11-25-23-14-19(18-7-3-4-8-20(18)30)28-24-21(33)15-26-29(23)24;/h3-4,7-9,13-15,25,27,30H,5-6,11-12,33H2,1-2H3;
InChIKeyOHNMRHKABWNHLN-UHFFFAOYSA-N
MW697.14 g/mol
LogP2.56
Rot. Bonds9

About [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury

[2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury (PubChem CID 142871259) has the molecular formula C24H27HgN5O3PS and a molecular weight of 697.14 g/mol. Its IUPAC name is [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury.

Molecular Properties

Compound Name[2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury
PubChem CID142871259
Molecular FormulaC24H27HgN5O3PS
Molecular Weight697.14 g/mol
Exact Mass698.13
IUPAC Name[2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury
SMILESCc1cc(C)c(S(=O)(=O)NCCCCNc2cc(-c3ccccc3O)nc3c(P)cnn23)c([Hg])c1
InChIInChI=1S/C24H27N5O3PS.Hg/c1-16-9-10-22(17(2)13-16)34(31,32)27-12-6-5-11-25-23-14-19(18-7-3-4-8-20(18)30)28-24-21(33)15-26-29(23)24;/h3-4,7-9,13-15,25,27,30H,5-6,11-12,33H2,1-2H3;
InChIKeyOHNMRHKABWNHLN-UHFFFAOYSA-N
XLogP2.56
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.14
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;ethane;[2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury
CID 142871258
N-[2-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 163872773
3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide
CID 70877184
5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 143090770
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21068116
N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine
CID 145499591
N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine
CID 143090568
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 162579568
methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
CID 21067337
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888
methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate
CID 142870749
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 21067490

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury?
The IUPAC name of [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury (CID 142871259) is [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury.
What is the SMILES notation for [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury?
The canonical SMILES for [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury is Cc1cc(C)c(S(=O)(=O)NCCCCNc2cc(-c3ccccc3O)nc3c(P)cnn23)c([Hg])c1.
What is the InChIKey of [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury?
The InChIKey is OHNMRHKABWNHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3PS.Hg/c1-16-9-10-22(17(2)13-16)34(31,32)27-12-6-5-11-25-23-14-19(18-7-3-4-8-20(18)30)28-24-21(33)15-26-29(23)24;/h3-4,7-9,13-15,25,27,30H,5-6,11-12,33H2,1-2H3;.
What are the key properties of [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury?
[2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury has a molecular weight of 697.14 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]-3,5-dimethylphenyl]mercury is sourced from PubChem (CID 142871259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).