4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine

C22H27FN6O3S — CID 67093783

IUPAC4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3cc(C)c(OC)c(C)c3)ncc2F)c1
InChIInChI=1S/C22H27FN6O3S/c1-5-25-33(30,31)26-12-16-7-6-8-17(11-16)27-21-19(23)13-24-22(29-21)28-18-9-14(2)20(32-4)15(3)10-18/h6-11,13,25-26H,5,12H2,1-4H3,(H2,24,27,28,29)
InChIKeyXUZHTCWBZBPGPT-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.67
Rot. Bonds10

About 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine

4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine (PubChem CID 67093783) has the molecular formula C22H27FN6O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine
PubChem CID67093783
Molecular FormulaC22H27FN6O3S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3cc(C)c(OC)c(C)c3)ncc2F)c1
InChIInChI=1S/C22H27FN6O3S/c1-5-25-33(30,31)26-12-16-7-6-8-17(11-16)27-21-19(23)13-24-22(29-21)28-18-9-14(2)20(32-4)15(3)10-18/h6-11,13,25-26H,5,12H2,1-4H3,(H2,24,27,28,29)
InChIKeyXUZHTCWBZBPGPT-UHFFFAOYSA-N
XLogP3.67
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 71059389
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556564
N-(3-ethylphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80927980
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine (CID 67093783) is 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine is CCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3cc(C)c(OC)c(C)c3)ncc2F)c1.
What is the InChIKey of 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is XUZHTCWBZBPGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3S/c1-5-25-33(30,31)26-12-16-7-6-8-17(11-16)27-21-19(23)13-24-22(29-21)28-18-9-14(2)20(32-4)15(3)10-18/h6-11,13,25-26H,5,12H2,1-4H3,(H2,24,27,28,29).
What are the key properties of 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine?
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 474.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67093783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).