5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C22H23FN6O3S — CID 15604862

IUPAC5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3cc(C)c(OC(C)C#N)c(C)c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H23FN6O3S/c1-12-5-6-16(9-19(12)33(25,30)31)28-22-26-11-18(23)21(29-22)27-17-7-13(2)20(14(3)8-17)32-15(4)10-24/h5-9,11,15H,1-4H3,(H2,25,30,31)(H2,26,27,28,29)
InChIKeyQFWCCBUIOQMDLF-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.97
Rot. Bonds7

About 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 15604862) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID15604862
Molecular FormulaC22H23FN6O3S
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC Name5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3cc(C)c(OC(C)C#N)c(C)c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H23FN6O3S/c1-12-5-6-16(9-19(12)33(25,30)31)28-22-26-11-18(23)21(29-22)27-17-7-13(2)20(14(3)8-17)32-15(4)10-24/h5-9,11,15H,1-4H3,(H2,25,30,31)(H2,26,27,28,29)
InChIKeyQFWCCBUIOQMDLF-UHFFFAOYSA-N
XLogP3.97
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
CID 25124988
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283079
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 15604862) is 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3cc(C)c(OC(C)C#N)c(C)c3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is QFWCCBUIOQMDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-12-5-6-16(9-19(12)33(25,30)31)28-22-26-11-18(23)21(29-22)27-17-7-13(2)20(14(3)8-17)32-15(4)10-24/h5-9,11,15H,1-4H3,(H2,25,30,31)(H2,26,27,28,29).
What are the key properties of 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 470.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 15604862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).