4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine

C26H25F4N5S2 — CID 139449562

IUPAC4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
SMILESCC(C)(C)c1nc(-c2cccc(NSCCC(F)(F)F)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIInChI=1S/C26H25F4N5S2/c1-25(2,3)23-34-21(17-10-7-11-18(20(17)27)35-36-15-13-26(28,29)30)22(37-23)19-12-14-31-24(33-19)32-16-8-5-4-6-9-16/h4-12,14,35H,13,15H2,1-3H3,(H,31,32,33)
InChIKeyUARDYFDDPFIWQJ-UHFFFAOYSA-N
MW547.65 g/mol
LogP8.46
Rot. Bonds8

About 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine

4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine (PubChem CID 139449562) has the molecular formula C26H25F4N5S2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
PubChem CID139449562
Molecular FormulaC26H25F4N5S2
Molecular Weight547.65 g/mol
Exact Mass547.15
IUPAC Name4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
SMILESCC(C)(C)c1nc(-c2cccc(NSCCC(F)(F)F)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIInChI=1S/C26H25F4N5S2/c1-25(2,3)23-34-21(17-10-7-11-18(20(17)27)35-36-15-13-26(28,29)30)22(37-23)19-12-14-31-24(33-19)32-16-8-5-4-6-9-16/h4-12,14,35H,13,15H2,1-3H3,(H,31,32,33)
InChIKeyUARDYFDDPFIWQJ-UHFFFAOYSA-N
XLogP8.46
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine (CID 139449562) is 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine is CC(C)(C)c1nc(-c2cccc(NSCCC(F)(F)F)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1.
What is the InChIKey of 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is UARDYFDDPFIWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5S2/c1-25(2,3)23-34-21(17-10-7-11-18(20(17)27)35-36-15-13-26(28,29)30)22(37-23)19-12-14-31-24(33-19)32-16-8-5-4-6-9-16/h4-12,14,35H,13,15H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 547.65 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 139449562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).