2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide

C20H21FN6O4S — CID 15605079

IUPAC2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide
SMILESCc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc(C)c1OCC(N)=O
InChIInChI=1S/C20H21FN6O4S/c1-11-6-14(7-12(2)18(11)31-10-17(22)28)25-19-16(21)9-24-20(27-19)26-13-4-3-5-15(8-13)32(23,29)30/h3-9H,10H2,1-2H3,(H2,22,28)(H2,23,29,30)(H2,24,25,26,27)
InChIKeyBQEHNWUKFDTUNP-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.23
Rot. Bonds8

About 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide

2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide (PubChem CID 15605079) has the molecular formula C20H21FN6O4S and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide
PubChem CID15605079
Molecular FormulaC20H21FN6O4S
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide
SMILESCc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc(C)c1OCC(N)=O
InChIInChI=1S/C20H21FN6O4S/c1-11-6-14(7-12(2)18(11)31-10-17(22)28)25-19-16(21)9-24-20(27-19)26-13-4-3-5-15(8-13)32(23,29)30/h3-9H,10H2,1-2H3,(H2,22,28)(H2,23,29,30)(H2,24,25,26,27)
InChIKeyBQEHNWUKFDTUNP-UHFFFAOYSA-N
XLogP2.23
TPSA162.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide?
The IUPAC name of 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide (CID 15605079) is 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide.
What is the SMILES notation for 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide?
The canonical SMILES for 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide is Cc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc(C)c1OCC(N)=O.
What is the InChIKey of 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide?
The InChIKey is BQEHNWUKFDTUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S/c1-11-6-14(7-12(2)18(11)31-10-17(22)28)25-19-16(21)9-24-20(27-19)26-13-4-3-5-15(8-13)32(23,29)30/h3-9H,10H2,1-2H3,(H2,22,28)(H2,23,29,30)(H2,24,25,26,27).
What are the key properties of 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide?
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide has a molecular weight of 460.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2,6-dimethylphenoxy]acetamide is sourced from PubChem (CID 15605079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).