2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

C25H22F3N5O2S2 — CID 163607669

IUPAC2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
SMILESCNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H22F3N5O2S2/c1-29-25-30-11-8-19(31-25)22-21(32-24(36-22)14-9-12-35-13-10-14)15-4-2-7-18(20(15)28)33-37(34)23-16(26)5-3-6-17(23)27/h2-8,11,14,33H,9-10,12-13H2,1H3,(H,29,30,31)
InChIKeyHDDZFUDCAYNDSW-UHFFFAOYSA-N
MW545.61 g/mol
LogP5.75
Rot. Bonds7

About 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (PubChem CID 163607669) has the molecular formula C25H22F3N5O2S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
PubChem CID163607669
Molecular FormulaC25H22F3N5O2S2
Molecular Weight545.61 g/mol
Exact Mass545.12
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
SMILESCNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H22F3N5O2S2/c1-29-25-30-11-8-19(31-25)22-21(32-24(36-22)14-9-12-35-13-10-14)15-4-2-7-18(20(15)28)33-37(34)23-16(26)5-3-6-17(23)27/h2-8,11,14,33H,9-10,12-13H2,1H3,(H,29,30,31)
InChIKeyHDDZFUDCAYNDSW-UHFFFAOYSA-N
XLogP5.75
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (CID 163607669) is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is CNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
The InChIKey is HDDZFUDCAYNDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S2/c1-29-25-30-11-8-19(31-25)22-21(32-24(36-22)14-9-12-35-13-10-14)15-4-2-7-18(20(15)28)33-37(34)23-16(26)5-3-6-17(23)27/h2-8,11,14,33H,9-10,12-13H2,1H3,(H,29,30,31).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide has a molecular weight of 545.61 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 163607669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).