2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid

C22H26FN5O2S2 — CID 172570001

IUPAC2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
SMILESCCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NCC(=O)O)n2)c1F
InChIInChI=1S/C22H26FN5O2S2/c1-5-11-31-28-14-8-6-7-13(17(14)23)18-19(32-20(27-18)22(2,3)4)15-9-10-24-21(26-15)25-12-16(29)30/h6-10,28H,5,11-12H2,1-4H3,(H,29,30)(H,24,25,26)
InChIKeyQXYJHFWWWRYGIV-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.67
Rot. Bonds9

About 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid

2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 172570001) has the molecular formula C22H26FN5O2S2 and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
PubChem CID172570001
Molecular FormulaC22H26FN5O2S2
Molecular Weight475.62 g/mol
Exact Mass475.15
IUPAC Name2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
SMILESCCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NCC(=O)O)n2)c1F
InChIInChI=1S/C22H26FN5O2S2/c1-5-11-31-28-14-8-6-7-13(17(14)23)18-19(32-20(27-18)22(2,3)4)15-9-10-24-21(26-15)25-12-16(29)30/h6-10,28H,5,11-12H2,1-4H3,(H,29,30)(H,24,25,26)
InChIKeyQXYJHFWWWRYGIV-UHFFFAOYSA-N
XLogP5.67
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
CID 172569923
4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 139449562
4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
CID 172570309
4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 172570458
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-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
CID 172570356
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
tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid
CID 67311304
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide
CID 143891512
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
(Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol
CID 166975911

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid (CID 172570001) is 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid is CCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NCC(=O)O)n2)c1F.
What is the InChIKey of 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is QXYJHFWWWRYGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S2/c1-5-11-31-28-14-8-6-7-13(17(14)23)18-19(32-20(27-18)22(2,3)4)15-9-10-24-21(26-15)25-12-16(29)30/h6-10,28H,5,11-12H2,1-4H3,(H,29,30)(H,24,25,26).
What are the key properties of 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 475.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 172570001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).