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

C25H17F3N6O2S2 — CID 154954789

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)nc1
InChIInChI=1S/C25H17F3N6O2S2/c1-13-8-9-19(31-12-13)24-33-21(22(37-24)18-10-11-30-25(29)32-18)14-4-2-7-17(20(14)28)34-38(35,36)23-15(26)5-3-6-16(23)27/h2-12,34H,1H3,(H2,29,30,32)
InChIKeyOJEIECWWENNREZ-UHFFFAOYSA-N
MW554.58 g/mol
LogP5.44
Rot. Bonds6

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

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154954789) has the molecular formula C25H17F3N6O2S2 and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154954789
Molecular FormulaC25H17F3N6O2S2
Molecular Weight554.58 g/mol
Exact Mass554.08
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)nc1
InChIInChI=1S/C25H17F3N6O2S2/c1-13-8-9-19(31-12-13)24-33-21(22(37-24)18-10-11-30-25(29)32-18)14-4-2-7-17(20(14)28)34-38(35,36)23-15(26)5-3-6-16(23)27/h2-12,34H,1H3,(H2,29,30,32)
InChIKeyOJEIECWWENNREZ-UHFFFAOYSA-N
XLogP5.44
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154954789) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is Cc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)nc1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is OJEIECWWENNREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O2S2/c1-13-8-9-19(31-12-13)24-33-21(22(37-24)18-10-11-30-25(29)32-18)14-4-2-7-17(20(14)28)34-38(35,36)23-15(26)5-3-6-16(23)27/h2-12,34H,1H3,(H2,29,30,32).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 554.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154954789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).