2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide

C21H23FN6O4S — CID 68871284

IUPAC2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1ccc(OCC(=O)N(C)C)c(F)c1
InChIInChI=1S/C21H23FN6O4S/c1-13-11-24-21(26-14-4-7-16(8-5-14)33(23,30)31)27-20(13)25-15-6-9-18(17(22)10-15)32-12-19(29)28(2)3/h4-11H,12H2,1-3H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyKFLOWPTVEJUDRF-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.53
Rot. Bonds8

About 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide

2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide (PubChem CID 68871284) has the molecular formula C21H23FN6O4S and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
PubChem CID68871284
Molecular FormulaC21H23FN6O4S
Molecular Weight474.52 g/mol
Exact Mass474.15
IUPAC Name2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1ccc(OCC(=O)N(C)C)c(F)c1
InChIInChI=1S/C21H23FN6O4S/c1-13-11-24-21(26-14-4-7-16(8-5-14)33(23,30)31)27-20(13)25-15-6-9-18(17(22)10-15)32-12-19(29)28(2)3/h4-11H,12H2,1-3H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyKFLOWPTVEJUDRF-UHFFFAOYSA-N
XLogP2.53
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68872282
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68871302
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 68873994
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
CID 68872226
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide (CID 68871284) is 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide is Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1ccc(OCC(=O)N(C)C)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is KFLOWPTVEJUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4S/c1-13-11-24-21(26-14-4-7-16(8-5-14)33(23,30)31)27-20(13)25-15-6-9-18(17(22)10-15)32-12-19(29)28(2)3/h4-11H,12H2,1-3H3,(H2,23,30,31)(H2,24,25,26,27).
What are the key properties of 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 474.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 68871284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).