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

C22H22F2N6O3S — CID 162477911

IUPAC4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)ncc21
InChIInChI=1S/C22H22F2N6O3S/c1-28(2)34(32,33)14-10-8-13(9-11-14)26-22-25-12-17-20(27-22)30(4)19(21(31)29(17)3)18-15(23)6-5-7-16(18)24/h5-12,19H,1-4H3,(H,25,26,27)
InChIKeyKTFFTWORKWNCKI-UHFFFAOYSA-N
MW488.52 g/mol
LogP2.90
Rot. Bonds5

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

4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 162477911) has the molecular formula C22H22F2N6O3S and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID162477911
Molecular FormulaC22H22F2N6O3S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)ncc21
InChIInChI=1S/C22H22F2N6O3S/c1-28(2)34(32,33)14-10-8-13(9-11-14)26-22-25-12-17-20(27-22)30(4)19(21(31)29(17)3)18-15(23)6-5-7-16(18)24/h5-12,19H,1-4H3,(H,25,26,27)
InChIKeyKTFFTWORKWNCKI-UHFFFAOYSA-N
XLogP2.90
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
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,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 162477911) is 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)ncc21.
What is the InChIKey of 4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KTFFTWORKWNCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3S/c1-28(2)34(32,33)14-10-8-13(9-11-14)26-22-25-12-17-20(27-22)30(4)19(21(31)29(17)3)18-15(23)6-5-7-16(18)24/h5-12,19H,1-4H3,(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,N-dimethylbenzenesulfonamide?
4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 488.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 162477911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).