5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide

C25H24FN5O3S — CID 68875268

IUPAC5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
SMILESCOc1c(C)cc(Nc2ncc(F)c(Nc3ccc(Cc4ccccc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H24FN5O3S/c1-16-12-20(14-22(23(16)34-2)35(27,32)33)30-25-28-15-21(26)24(31-25)29-19-10-8-18(9-11-19)13-17-6-4-3-5-7-17/h3-12,14-15H,13H2,1-2H3,(H2,27,32,33)(H2,28,29,30,31)
InChIKeyCPAJCWPMAZQBKI-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.66
Rot. Bonds8

About 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide

5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide (PubChem CID 68875268) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
PubChem CID68875268
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
SMILESCOc1c(C)cc(Nc2ncc(F)c(Nc3ccc(Cc4ccccc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H24FN5O3S/c1-16-12-20(14-22(23(16)34-2)35(27,32)33)30-25-28-15-21(26)24(31-25)29-19-10-8-18(9-11-19)13-17-6-4-3-5-7-17/h3-12,14-15H,13H2,1-2H3,(H2,27,32,33)(H2,28,29,30,31)
InChIKeyCPAJCWPMAZQBKI-UHFFFAOYSA-N
XLogP4.66
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 67093783
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283079
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283776
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide (CID 68875268) is 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide is COc1c(C)cc(Nc2ncc(F)c(Nc3ccc(Cc4ccccc4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide?
The InChIKey is CPAJCWPMAZQBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-16-12-20(14-22(23(16)34-2)35(27,32)33)30-25-28-15-21(26)24(31-25)29-19-10-8-18(9-11-19)13-17-6-4-3-5-7-17/h3-12,14-15H,13H2,1-2H3,(H2,27,32,33)(H2,28,29,30,31).
What are the key properties of 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide?
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide has a molecular weight of 493.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 68875268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).