N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide

C19H18N8O3S2 — CID 71671122

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4nc[nH]c34)cc2)nc(C)n1
InChIInChI=1S/C19H18N8O3S2/c1-11-7-15(25-12(2)24-11)27-32(29,30)14-5-3-13(4-6-14)26-16(28)8-31-19-17-18(21-9-20-17)22-10-23-19/h3-7,9-10H,8H2,1-2H3,(H,26,28)(H,24,25,27)(H,20,21,22,23)
InChIKeyGTLISTSPOYXATP-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.29
Rot. Bonds7

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 71671122) has the molecular formula C19H18N8O3S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID71671122
Molecular FormulaC19H18N8O3S2
Molecular Weight470.54 g/mol
Exact Mass470.09
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4nc[nH]c34)cc2)nc(C)n1
InChIInChI=1S/C19H18N8O3S2/c1-11-7-15(25-12(2)24-11)27-32(29,30)14-5-3-13(4-6-14)26-16(28)8-31-19-17-18(21-9-20-17)22-10-23-19/h3-7,9-10H,8H2,1-2H3,(H,26,28)(H,24,25,27)(H,20,21,22,23)
InChIKeyGTLISTSPOYXATP-UHFFFAOYSA-N
XLogP2.29
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 19059102
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 987078
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2482151
2-(4-chlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5008824
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
2-(3,4-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 1039155
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CID 2130230
N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 19224265
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2218956

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide (CID 71671122) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4nc[nH]c34)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is GTLISTSPOYXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O3S2/c1-11-7-15(25-12(2)24-11)27-32(29,30)14-5-3-13(4-6-14)26-16(28)8-31-19-17-18(21-9-20-17)22-10-23-19/h3-7,9-10H,8H2,1-2H3,(H,26,28)(H,24,25,27)(H,20,21,22,23).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 470.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 71671122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).