4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

C21H21FN6O4S — CID 15604939

IUPAC4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(OC(C)(C)C#N)cc3)n2)ccc1S(N)(=O)=O
InChIInChI=1S/C21H21FN6O4S/c1-21(2,12-23)32-15-7-4-13(5-8-15)26-19-16(22)11-25-20(28-19)27-14-6-9-18(33(24,29)30)17(10-14)31-3/h4-11H,1-3H3,(H2,24,29,30)(H2,25,26,27,28)
InChIKeyFZICWDBRROHZGU-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.44
Rot. Bonds8

About 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (PubChem CID 15604939) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
PubChem CID15604939
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(OC(C)(C)C#N)cc3)n2)ccc1S(N)(=O)=O
InChIInChI=1S/C21H21FN6O4S/c1-21(2,12-23)32-15-7-4-13(5-8-15)26-19-16(22)11-25-20(28-19)27-14-6-9-18(33(24,29)30)17(10-14)31-3/h4-11H,1-3H3,(H2,24,29,30)(H2,25,26,27,28)
InChIKeyFZICWDBRROHZGU-UHFFFAOYSA-N
XLogP3.44
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283079
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
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 69307406
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
CID 25123668
5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283776
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89431806
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The IUPAC name of 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (CID 15604939) is 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is COc1cc(Nc2ncc(F)c(Nc3ccc(OC(C)(C)C#N)cc3)n2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The InChIKey is FZICWDBRROHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-21(2,12-23)32-15-7-4-13(5-8-15)26-19-16(22)11-25-20(28-19)27-14-6-9-18(33(24,29)30)17(10-14)31-3/h4-11H,1-3H3,(H2,24,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide has a molecular weight of 472.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 15604939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).