[2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate

C17H22F3N5O3S2 — CID 176961379

IUPAC[2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1nc(OS(=O)(=O)C(F)(F)F)c(-c2ccnc(NC3CCNCC3)n2)s1
InChIInChI=1S/C17H22F3N5O3S2/c1-16(2,3)14-25-13(28-30(26,27)17(18,19)20)12(29-14)11-6-9-22-15(24-11)23-10-4-7-21-8-5-10/h6,9-10,21H,4-5,7-8H2,1-3H3,(H,22,23,24)
InChIKeyGGQWPLJQBJNDKA-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.29
Rot. Bonds5

About [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate

[2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate (PubChem CID 176961379) has the molecular formula C17H22F3N5O3S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate
PubChem CID176961379
Molecular FormulaC17H22F3N5O3S2
Molecular Weight465.52 g/mol
Exact Mass465.11
IUPAC Name[2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1nc(OS(=O)(=O)C(F)(F)F)c(-c2ccnc(NC3CCNCC3)n2)s1
InChIInChI=1S/C17H22F3N5O3S2/c1-16(2,3)14-25-13(28-30(26,27)17(18,19)20)12(29-14)11-6-9-22-15(24-11)23-10-4-7-21-8-5-10/h6,9-10,21H,4-5,7-8H2,1-3H3,(H,22,23,24)
InChIKeyGGQWPLJQBJNDKA-UHFFFAOYSA-N
XLogP3.29
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-piperidin-4-ylpyrimidin-2-amine
CID 59744254
2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide
CID 176963580
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
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
4-(4-chlorophenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 54584009
N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide
CID 176961382
2-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 70341229
N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
CID 172570356
N-piperidin-4-yl-4-propan-2-ylpyrimidin-2-amine
CID 58990485
N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide
CID 176963955
N-cyclopropyl-4-(3-methylpyrazin-2-yl)pyrimidin-2-amine
CID 114080483
N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide
CID 176963754

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate (CID 176961379) is [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate is CC(C)(C)c1nc(OS(=O)(=O)C(F)(F)F)c(-c2ccnc(NC3CCNCC3)n2)s1.
What is the InChIKey of [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The InChIKey is GGQWPLJQBJNDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O3S2/c1-16(2,3)14-25-13(28-30(26,27)17(18,19)20)12(29-14)11-6-9-22-15(24-11)23-10-4-7-21-8-5-10/h6,9-10,21H,4-5,7-8H2,1-3H3,(H,22,23,24).
What are the key properties of [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate?
[2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate has a molecular weight of 465.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 176961379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).