5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C22H19FN6O3S — CID 68871791

IUPAC5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H19FN6O3S/c1-14-4-5-16(11-20(14)33(24,30)31)28-22-26-13-19(23)21(29-22)27-15-6-8-17(9-7-15)32-18-3-2-10-25-12-18/h2-13H,1H3,(H2,24,30,31)(H2,26,27,28,29)
InChIKeyBWNRHCGCYNEBSE-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.25
Rot. Bonds7

About 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 68871791) has the molecular formula C22H19FN6O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID68871791
Molecular FormulaC22H19FN6O3S
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC Name5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H19FN6O3S/c1-14-4-5-16(11-20(14)33(24,30)31)28-22-26-13-19(23)21(29-22)27-15-6-8-17(9-7-15)32-18-3-2-10-25-12-18/h2-13H,1H3,(H2,24,30,31)(H2,26,27,28,29)
InChIKeyBWNRHCGCYNEBSE-UHFFFAOYSA-N
XLogP4.25
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 68871791) is 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is BWNRHCGCYNEBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S/c1-14-4-5-16(11-20(14)33(24,30)31)28-22-26-13-19(23)21(29-22)27-15-6-8-17(9-7-15)32-18-3-2-10-25-12-18/h2-13H,1H3,(H2,24,30,31)(H2,26,27,28,29).
What are the key properties of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 466.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68871791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).