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

C26H18F3N5O3S2 — CID 154958236

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cc1
InChIInChI=1S/C26H18F3N5O3S2/c1-37-15-10-8-14(9-11-15)25-33-22(23(38-25)20-12-13-31-26(30)32-20)16-4-2-7-19(21(16)29)34-39(35,36)24-17(27)5-3-6-18(24)28/h2-13,34H,1H3,(H2,30,31,32)
InChIKeyQMXYGNZWZHADQN-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.74
Rot. Bonds7

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

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154958236) has the molecular formula C26H18F3N5O3S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154958236
Molecular FormulaC26H18F3N5O3S2
Molecular Weight569.59 g/mol
Exact Mass569.08
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cc1
InChIInChI=1S/C26H18F3N5O3S2/c1-37-15-10-8-14(9-11-15)25-33-22(23(38-25)20-12-13-31-26(30)32-20)16-4-2-7-19(21(16)29)34-39(35,36)24-17(27)5-3-6-18(24)28/h2-13,34H,1H3,(H2,30,31,32)
InChIKeyQMXYGNZWZHADQN-UHFFFAOYSA-N
XLogP5.74
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154957970
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide
CID 154954627
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 154954605
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 154954785
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 154954616
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride
CID 163422198
tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 154954642
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
CID 66915125
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;2,6-dichloro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 163846244
methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 162773193
N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 153058687
2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58345861

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154958236) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is COc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cc1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is QMXYGNZWZHADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3S2/c1-37-15-10-8-14(9-11-15)25-33-22(23(38-25)20-12-13-31-26(30)32-20)16-4-2-7-19(21(16)29)34-39(35,36)24-17(27)5-3-6-18(24)28/h2-13,34H,1H3,(H2,30,31,32).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 569.59 g/mol, XLogP of 5.74, 7 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-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154958236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).