3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid

C22H26N6O4S2 — CID 142642898

IUPAC3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCCN1CCN(c2ncc(NS(=O)(=O)c3ccsc3C(=O)O)c(NCc3ccccc3)n2)CC1
InChIInChI=1S/C22H26N6O4S2/c1-2-27-9-11-28(12-10-27)22-24-15-17(20(25-22)23-14-16-6-4-3-5-7-16)26-34(31,32)18-8-13-33-19(18)21(29)30/h3-8,13,15,26H,2,9-12,14H2,1H3,(H,29,30)(H,23,24,25)
InChIKeyMSJOSXUTDGGZPE-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.79
Rot. Bonds9

About 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid

3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 142642898) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID142642898
Molecular FormulaC22H26N6O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC Name3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCCN1CCN(c2ncc(NS(=O)(=O)c3ccsc3C(=O)O)c(NCc3ccccc3)n2)CC1
InChIInChI=1S/C22H26N6O4S2/c1-2-27-9-11-28(12-10-27)22-24-15-17(20(25-22)23-14-16-6-4-3-5-7-16)26-34(31,32)18-8-13-33-19(18)21(29)30/h3-8,13,15,26H,2,9-12,14H2,1H3,(H,29,30)(H,23,24,25)
InChIKeyMSJOSXUTDGGZPE-UHFFFAOYSA-N
XLogP2.79
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
3-[(2-methyl-3-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 79042040
N-benzyl-2-(4-ethylpiperazin-1-yl)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109302421
4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515023
3-[(3-ethylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090751
3-[(2-bromophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235689
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
CID 25144317
4-amino-2-(4-ethylpiperazin-1-yl)-N-phenylpyrimidine-5-carboxamide
CID 53143924
3-(pyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 17221138
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 19029493
2-(4-ethylpiperazin-1-yl)-4-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 66505285

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid (CID 142642898) is 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid is CCN1CCN(c2ncc(NS(=O)(=O)c3ccsc3C(=O)O)c(NCc3ccccc3)n2)CC1.
What is the InChIKey of 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is MSJOSXUTDGGZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c1-2-27-9-11-28(12-10-27)22-24-15-17(20(25-22)23-14-16-6-4-3-5-7-16)26-34(31,32)18-8-13-33-19(18)21(29)30/h3-8,13,15,26H,2,9-12,14H2,1H3,(H,29,30)(H,23,24,25).
What are the key properties of 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid?
3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 502.62 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 142642898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).