2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide

C21H21FN6O4S — CID 68872226

IUPAC2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C21H21FN6O4S/c1-2-11-24-19(29)13-32-16-7-3-14(4-8-16)26-20-18(22)12-25-21(28-20)27-15-5-9-17(10-6-15)33(23,30)31/h2-10,12H,1,11,13H2,(H,24,29)(H2,23,30,31)(H2,25,26,27,28)
InChIKeyOZLCMNGNLMPONC-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.43
Rot. Bonds10

About 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide

2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide (PubChem CID 68872226) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
PubChem CID68872226
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C21H21FN6O4S/c1-2-11-24-19(29)13-32-16-7-3-14(4-8-16)26-20-18(22)12-25-21(28-20)27-15-5-9-17(10-6-15)33(23,30)31/h2-10,12H,1,11,13H2,(H,24,29)(H2,23,30,31)(H2,25,26,27,28)
InChIKeyOZLCMNGNLMPONC-UHFFFAOYSA-N
XLogP2.43
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82915892
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68872282
4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87757838
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide
CID 68873644
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide (CID 68872226) is 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1.
What is the InChIKey of 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide?
The InChIKey is OZLCMNGNLMPONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-2-11-24-19(29)13-32-16-7-3-14(4-8-16)26-20-18(22)12-25-21(28-20)27-15-5-9-17(10-6-15)33(23,30)31/h2-10,12H,1,11,13H2,(H,24,29)(H2,23,30,31)(H2,25,26,27,28).
What are the key properties of 2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide?
2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide has a molecular weight of 472.50 g/mol, XLogP of 2.43, 10 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-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 68872226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).