4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C23H24F3N3O2S2 — CID 165052276

IUPAC4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C23H24F3N3O2S2/c1-33(30,31)18-4-2-15(3-5-18)8-16-10-22(11-16)6-7-29(13-22)20-19-9-17(12-23(24,25)26)32-21(19)28-14-27-20/h2-5,9,14,16H,6-8,10-13H2,1H3
InChIKeyPVVDSLCUCZAYLM-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.05
Rot. Bonds5

About 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 165052276) has the molecular formula C23H24F3N3O2S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID165052276
Molecular FormulaC23H24F3N3O2S2
Molecular Weight495.59 g/mol
Exact Mass495.13
IUPAC Name4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C23H24F3N3O2S2/c1-33(30,31)18-4-2-15(3-5-18)8-16-10-22(11-16)6-7-29(13-22)20-19-9-17(12-23(24,25)26)32-21(19)28-14-27-20/h2-5,9,14,16H,6-8,10-13H2,1H3
InChIKeyPVVDSLCUCZAYLM-UHFFFAOYSA-N
XLogP5.05
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine 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

3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 165055434
1-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]imidazolidin-2-one
CID 165100598
4-[7-[(2-chloro-4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286054
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170
N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
CID 167314600
2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile
CID 165023540
4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol
CID 134353051
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
[4-[1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]phenyl]methanamine;hydrochloride
CID 134230012
4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide
CID 134352907
3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine
CID 162573838
3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
CID 164823939

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 165052276) is 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CS(=O)(=O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is PVVDSLCUCZAYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S2/c1-33(30,31)18-4-2-15(3-5-18)8-16-10-22(11-16)6-7-29(13-22)20-19-9-17(12-23(24,25)26)32-21(19)28-14-27-20/h2-5,9,14,16H,6-8,10-13H2,1H3.
What are the key properties of 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 495.59 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 165052276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).