N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide

C21H25ClFN5O2S2 — CID 176827199

IUPACN-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC)n2)c1F
InChIInChI=1S/C21H25ClFN5O2S2/c1-6-9-32(29,30)28-15-11-12(22)10-13(16(15)23)17-18(31-19(27-17)21(2,3)4)14-7-8-25-20(24-5)26-14/h7-8,10-11,28H,6,9H2,1-5H3,(H,24,25,26)
InChIKeyKQJWGVLKHZQOTK-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.55
Rot. Bonds7

About N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 176827199) has the molecular formula C21H25ClFN5O2S2 and a molecular weight of 498.05 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide
PubChem CID176827199
Molecular FormulaC21H25ClFN5O2S2
Molecular Weight498.05 g/mol
Exact Mass497.11
IUPAC NameN-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC)n2)c1F
InChIInChI=1S/C21H25ClFN5O2S2/c1-6-9-32(29,30)28-15-11-12(22)10-13(16(15)23)17-18(31-19(27-17)21(2,3)4)14-7-8-25-20(24-5)26-14/h7-8,10-11,28H,6,9H2,1-5H3,(H,24,25,26)
InChIKeyKQJWGVLKHZQOTK-UHFFFAOYSA-N
XLogP5.55
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid
CID 170154967
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
N-[3-[2-tert-butyl-5-[2-[[(3R)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570452
tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 172570081
methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 67996916
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
CID 176827224
N-[3-[2-bromo-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570310
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 88945337
N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide
CID 167214642
N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 149289199
N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569915
methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 75601866

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide (CID 176827199) is N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is KQJWGVLKHZQOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2S2/c1-6-9-32(29,30)28-15-11-12(22)10-13(16(15)23)17-18(31-19(27-17)21(2,3)4)14-7-8-25-20(24-5)26-14/h7-8,10-11,28H,6,9H2,1-5H3,(H,24,25,26).
What are the key properties of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 498.05 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 176827199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).