4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide

C21H20F2N6O3S — CID 162477929

IUPAC4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2c(F)cccc2F)C(=O)N3C)cc1
InChIInChI=1S/C21H20F2N6O3S/c1-24-33(31,32)13-9-7-12(8-10-13)26-21-25-11-16-19(27-21)29(3)18(20(30)28(16)2)17-14(22)5-4-6-15(17)23/h4-11,18,24H,1-3H3,(H,25,26,27)
InChIKeyPQTBLIXZCZMNDY-UHFFFAOYSA-N
MW474.49 g/mol
LogP2.56
Rot. Bonds5

About 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide

4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 162477929) has the molecular formula C21H20F2N6O3S and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID162477929
Molecular FormulaC21H20F2N6O3S
Molecular Weight474.49 g/mol
Exact Mass474.13
IUPAC Name4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2c(F)cccc2F)C(=O)N3C)cc1
InChIInChI=1S/C21H20F2N6O3S/c1-24-33(31,32)13-9-7-12(8-10-13)26-21-25-11-16-19(27-21)29(3)18(20(30)28(16)2)17-14(22)5-4-6-15(17)23/h4-11,18,24H,1-3H3,(H,25,26,27)
InChIKeyPQTBLIXZCZMNDY-UHFFFAOYSA-N
XLogP2.56
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide (CID 162477929) is 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2c(F)cccc2F)C(=O)N3C)cc1.
What is the InChIKey of 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is PQTBLIXZCZMNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3S/c1-24-33(31,32)13-9-7-12(8-10-13)26-21-25-11-16-19(27-21)29(3)18(20(30)28(16)2)17-14(22)5-4-6-15(17)23/h4-11,18,24H,1-3H3,(H,25,26,27).
What are the key properties of 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide?
4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 474.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 162477929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).