5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide

C23H21FN6O3S — CID 91149654

IUPAC5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)ccc1C
InChIInChI=1S/C23H21FN6O3S/c1-15-5-6-17(12-21(15)34(31,32)25-2)29-23-27-14-20(24)22(30-23)28-16-7-9-18(10-8-16)33-19-4-3-11-26-13-19/h3-14,25H,1-2H3,(H2,27,28,29,30)
InChIKeyNUOLXZYSTXEHQD-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.51
Rot. Bonds8

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

5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide (PubChem CID 91149654) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
PubChem CID91149654
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)ccc1C
InChIInChI=1S/C23H21FN6O3S/c1-15-5-6-17(12-21(15)34(31,32)25-2)29-23-27-14-20(24)22(30-23)28-16-7-9-18(10-8-16)33-19-4-3-11-26-13-19/h3-14,25H,1-2H3,(H2,27,28,29,30)
InChIKeyNUOLXZYSTXEHQD-UHFFFAOYSA-N
XLogP4.51
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.51
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]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide (CID 91149654) is 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)ccc1C.
What is the InChIKey of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The InChIKey is NUOLXZYSTXEHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-15-5-6-17(12-21(15)34(31,32)25-2)29-23-27-14-20(24)22(30-23)28-16-7-9-18(10-8-16)33-19-4-3-11-26-13-19/h3-14,25H,1-2H3,(H2,27,28,29,30).
What are the key properties of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide has a molecular weight of 480.53 g/mol, XLogP of 4.51, 8 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]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 91149654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).