N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide

C25H17F3N6O3S2 — CID 154958237

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2c(F)cccc2F)cc(-c2nc(-c3cncc(F)c3)sc2-c2ccnc(N)n2)c1
InChIInChI=1S/C25H17F3N6O3S2/c1-37-17-9-13(8-16(10-17)34-39(35,36)23-18(27)3-2-4-19(23)28)21-22(20-5-6-31-25(29)32-20)38-24(33-21)14-7-15(26)12-30-11-14/h2-12,34H,1H3,(H2,29,31,32)
InChIKeyVYDPOZRBQLVESU-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.14
Rot. Bonds7

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154958237) has the molecular formula C25H17F3N6O3S2 and a molecular weight of 570.58 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154958237
Molecular FormulaC25H17F3N6O3S2
Molecular Weight570.58 g/mol
Exact Mass570.08
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2c(F)cccc2F)cc(-c2nc(-c3cncc(F)c3)sc2-c2ccnc(N)n2)c1
InChIInChI=1S/C25H17F3N6O3S2/c1-37-17-9-13(8-16(10-17)34-39(35,36)23-18(27)3-2-4-19(23)28)21-22(20-5-6-31-25(29)32-20)38-24(33-21)14-7-15(26)12-30-11-14/h2-12,34H,1H3,(H2,29,31,32)
InChIKeyVYDPOZRBQLVESU-UHFFFAOYSA-N
XLogP5.14
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide (CID 154958237) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide is COc1cc(NS(=O)(=O)c2c(F)cccc2F)cc(-c2nc(-c3cncc(F)c3)sc2-c2ccnc(N)n2)c1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is VYDPOZRBQLVESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O3S2/c1-37-17-9-13(8-16(10-17)34-39(35,36)23-18(27)3-2-4-19(23)28)21-22(20-5-6-31-25(29)32-20)38-24(33-21)14-7-15(26)12-30-11-14/h2-12,34H,1H3,(H2,29,31,32).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 570.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154958237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).