methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate

C22H15F2N7O4S2 — CID 57345093

IUPACmethyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C22H15F2N7O4S2/c1-35-22(32)19-14(6-8-36-19)37(33,34)31-13-5-4-12(23)17(15(13)24)30-20-11(3-2-7-25-20)16-18-21(28-9-26-16)29-10-27-18/h2-10,31H,1H3,(H,25,30)(H,26,27,28,29)
InChIKeyNQISMKJSCFLCFF-UHFFFAOYSA-N
MW543.54 g/mol
LogP4.09
Rot. Bonds7

About methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 57345093) has the molecular formula C22H15F2N7O4S2 and a molecular weight of 543.54 g/mol. Its IUPAC name is methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID57345093
Molecular FormulaC22H15F2N7O4S2
Molecular Weight543.54 g/mol
Exact Mass543.06
IUPAC Namemethyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C22H15F2N7O4S2/c1-35-22(32)19-14(6-8-36-19)37(33,34)31-13-5-4-12(23)17(15(13)24)30-20-11(3-2-7-25-20)16-18-21(28-9-26-16)29-10-27-18/h2-10,31H,1H3,(H,25,30)(H,26,27,28,29)
InChIKeyNQISMKJSCFLCFF-UHFFFAOYSA-N
XLogP4.09
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate (CID 57345093) is methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is NQISMKJSCFLCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N7O4S2/c1-35-22(32)19-14(6-8-36-19)37(33,34)31-13-5-4-12(23)17(15(13)24)30-20-11(3-2-7-25-20)16-18-21(28-9-26-16)29-10-27-18/h2-10,31H,1H3,(H,25,30)(H,26,27,28,29).
What are the key properties of methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 543.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 57345093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).