4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

C21H21FN6O4S — CID 69283079

IUPAC4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(OCCC#N)c(C)c3)n2)ccc1S(N)(=O)=O
InChIInChI=1S/C21H21FN6O4S/c1-13-10-14(4-6-17(13)32-9-3-8-23)26-20-16(22)12-25-21(28-20)27-15-5-7-19(33(24,29)30)18(11-15)31-2/h4-7,10-12H,3,9H2,1-2H3,(H2,24,29,30)(H2,25,26,27,28)
InChIKeySPDWBSSMCXHIGS-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.36
Rot. Bonds9

About 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (PubChem CID 69283079) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
PubChem CID69283079
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(OCCC#N)c(C)c3)n2)ccc1S(N)(=O)=O
InChIInChI=1S/C21H21FN6O4S/c1-13-10-14(4-6-17(13)32-9-3-8-23)26-20-16(22)12-25-21(28-20)27-15-5-7-19(33(24,29)30)18(11-15)31-2/h4-7,10-12H,3,9H2,1-2H3,(H2,24,29,30)(H2,25,26,27,28)
InChIKeySPDWBSSMCXHIGS-UHFFFAOYSA-N
XLogP3.36
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 15604939
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 69307406
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283776

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The IUPAC name of 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (CID 69283079) is 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is COc1cc(Nc2ncc(F)c(Nc3ccc(OCCC#N)c(C)c3)n2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The InChIKey is SPDWBSSMCXHIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-13-10-14(4-6-17(13)32-9-3-8-23)26-20-16(22)12-25-21(28-20)27-15-5-7-19(33(24,29)30)18(11-15)31-2/h4-7,10-12H,3,9H2,1-2H3,(H2,24,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide has a molecular weight of 472.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 69283079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).