N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C25H18F3N7O3S2 — CID 154954636

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCCOc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cn1
InChIInChI=1S/C25H18F3N7O3S2/c1-2-38-25-31-11-13(12-32-25)23-34-20(21(39-23)18-9-10-30-24(29)33-18)14-5-3-8-17(19(14)28)35-40(36,37)22-15(26)6-4-7-16(22)27/h3-12,35H,2H2,1H3,(H2,29,30,33)
InChIKeyGVXFRSLQNCYVRM-UHFFFAOYSA-N
MW585.59 g/mol
LogP4.92
Rot. Bonds8

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154954636) has the molecular formula C25H18F3N7O3S2 and a molecular weight of 585.59 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154954636
Molecular FormulaC25H18F3N7O3S2
Molecular Weight585.59 g/mol
Exact Mass585.09
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCCOc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cn1
InChIInChI=1S/C25H18F3N7O3S2/c1-2-38-25-31-11-13(12-32-25)23-34-20(21(39-23)18-9-10-30-24(29)33-18)14-5-3-8-17(19(14)28)35-40(36,37)22-15(26)6-4-7-16(22)27/h3-12,35H,2H2,1H3,(H2,29,30,33)
InChIKeyGVXFRSLQNCYVRM-UHFFFAOYSA-N
XLogP4.92
TPSA145.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154954636) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CCOc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cn1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is GVXFRSLQNCYVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O3S2/c1-2-38-25-31-11-13(12-32-25)23-34-20(21(39-23)18-9-10-30-24(29)33-18)14-5-3-8-17(19(14)28)35-40(36,37)22-15(26)6-4-7-16(22)27/h3-12,35H,2H2,1H3,(H2,29,30,33).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 585.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154954636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).