2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine

C25H24F3N5OS — CID 159278021

IUPAC2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCC(C)(C)Sc1nc(N)cc(Oc2ccc(C3=NN=C(Cc4cccc(C(F)(F)F)c4)C3)cc2)n1
InChIInChI=1S/C25H24F3N5OS/c1-24(2,3)35-23-30-21(29)14-22(31-23)34-19-9-7-16(8-10-19)20-13-18(32-33-20)12-15-5-4-6-17(11-15)25(26,27)28/h4-11,14H,12-13H2,1-3H3,(H2,29,30,31)
InChIKeyPKEVYZGFQSUYEN-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.55
Rot. Bonds6

About 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine

2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine (PubChem CID 159278021) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
PubChem CID159278021
Molecular FormulaC25H24F3N5OS
Molecular Weight499.56 g/mol
Exact Mass499.17
IUPAC Name2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCC(C)(C)Sc1nc(N)cc(Oc2ccc(C3=NN=C(Cc4cccc(C(F)(F)F)c4)C3)cc2)n1
InChIInChI=1S/C25H24F3N5OS/c1-24(2,3)35-23-30-21(29)14-22(31-23)34-19-9-7-16(8-10-19)20-13-18(32-33-20)12-15-5-4-6-17(11-15)25(26,27)28/h4-11,14H,12-13H2,1-3H3,(H2,29,30,31)
InChIKeyPKEVYZGFQSUYEN-UHFFFAOYSA-N
XLogP6.55
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
CID 159278020
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033636
6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 80862473
4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034103
[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]methanol
CID 80872360
2-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 80939664
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
4-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 14724234
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-amine
CID 115094254

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine (CID 159278021) is 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine is CC(C)(C)Sc1nc(N)cc(Oc2ccc(C3=NN=C(Cc4cccc(C(F)(F)F)c4)C3)cc2)n1.
What is the InChIKey of 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
The InChIKey is PKEVYZGFQSUYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c1-24(2,3)35-23-30-21(29)14-22(31-23)34-19-9-7-16(8-10-19)20-13-18(32-33-20)12-15-5-4-6-17(11-15)25(26,27)28/h4-11,14H,12-13H2,1-3H3,(H2,29,30,31).
What are the key properties of 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine has a molecular weight of 499.56 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 159278021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).