5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide

C21H18FN7O5S2 — CID 68873644

IUPAC5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C21H18FN7O5S2/c22-19-12-26-21(28-14-8-17(35(23,30)31)10-18(9-14)36(24,32)33)29-20(19)27-13-3-5-15(6-4-13)34-16-2-1-7-25-11-16/h1-12H,(H2,23,30,31)(H2,24,32,33)(H2,26,27,28,29)
InChIKeyBBQHPLDZOMBOND-UHFFFAOYSA-N
MW531.55 g/mol
LogP2.59
Rot. Bonds8

About 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide

5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide (PubChem CID 68873644) has the molecular formula C21H18FN7O5S2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide
PubChem CID68873644
Molecular FormulaC21H18FN7O5S2
Molecular Weight531.55 g/mol
Exact Mass531.08
IUPAC Name5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C21H18FN7O5S2/c22-19-12-26-21(28-14-8-17(35(23,30)31)10-18(9-14)36(24,32)33)29-20(19)27-13-3-5-15(6-4-13)34-16-2-1-7-25-11-16/h1-12H,(H2,23,30,31)(H2,24,32,33)(H2,26,27,28,29)
InChIKeyBBQHPLDZOMBOND-UHFFFAOYSA-N
XLogP2.59
TPSA192.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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]benzene-1,3-disulfonamide?
The IUPAC name of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide (CID 68873644) is 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide is NS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Oc4cccnc4)cc3)n2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide?
The InChIKey is BBQHPLDZOMBOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O5S2/c22-19-12-26-21(28-14-8-17(35(23,30)31)10-18(9-14)36(24,32)33)29-20(19)27-13-3-5-15(6-4-13)34-16-2-1-7-25-11-16/h1-12H,(H2,23,30,31)(H2,24,32,33)(H2,26,27,28,29).
What are the key properties of 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide?
5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide has a molecular weight of 531.55 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide is sourced from PubChem (CID 68873644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).