2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C29H18F3N7O2S2 — CID 154954775

IUPAC2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3cncnc3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C29H18F3N7O2S2/c30-20-9-5-10-21(31)27(20)43(40,41)39-22-11-4-8-19(24(22)32)25-26(42-28(38-25)17-6-2-1-3-7-17)23-12-13-35-29(37-23)36-18-14-33-16-34-15-18/h1-16,39H,(H,35,36,37)
InChIKeyJDCXTBTYAGHEQT-UHFFFAOYSA-N
MW617.64 g/mol
LogP6.69
Rot. Bonds8

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

2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 154954775) has the molecular formula C29H18F3N7O2S2 and a molecular weight of 617.64 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID154954775
Molecular FormulaC29H18F3N7O2S2
Molecular Weight617.64 g/mol
Exact Mass617.09
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3cncnc3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C29H18F3N7O2S2/c30-20-9-5-10-21(31)27(20)43(40,41)39-22-11-4-8-19(24(22)32)25-26(42-28(38-25)17-6-2-1-3-7-17)23-12-13-35-29(37-23)36-18-14-33-16-34-15-18/h1-16,39H,(H,35,36,37)
InChIKeyJDCXTBTYAGHEQT-UHFFFAOYSA-N
XLogP6.69
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 154954775) is 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3cncnc3)n2)c1F)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is JDCXTBTYAGHEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F3N7O2S2/c30-20-9-5-10-21(31)27(20)43(40,41)39-22-11-4-8-19(24(22)32)25-26(42-28(38-25)17-6-2-1-3-7-17)23-12-13-35-29(37-23)36-18-14-33-16-34-15-18/h1-16,39H,(H,35,36,37).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 617.64 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 154954775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).