4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H27F3N4OS — CID 134353003

IUPAC4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CN(CCC5CCOCC5)C4)C3)ncnc2s1
InChIInChI=1S/C21H27F3N4OS/c22-21(23,24)10-16-9-17-18(25-14-26-19(17)30-16)28-6-4-20(13-28)11-27(12-20)5-1-15-2-7-29-8-3-15/h9,14-15H,1-8,10-13H2
InChIKeyAEMJEDJAQCAKLT-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.12
Rot. Bonds5

About 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353003) has the molecular formula C21H27F3N4OS and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134353003
Molecular FormulaC21H27F3N4OS
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC Name4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CN(CCC5CCOCC5)C4)C3)ncnc2s1
InChIInChI=1S/C21H27F3N4OS/c22-21(23,24)10-16-9-17-18(25-14-26-19(17)30-16)28-6-4-20(13-28)11-27(12-20)5-1-15-2-7-29-8-3-15/h9,14-15H,1-8,10-13H2
InChIKeyAEMJEDJAQCAKLT-UHFFFAOYSA-N
XLogP4.12
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134353003) is 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CCC4(CN(CCC5CCOCC5)C4)C3)ncnc2s1.
What is the InChIKey of 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is AEMJEDJAQCAKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4OS/c22-21(23,24)10-16-9-17-18(25-14-26-19(17)30-16)28-6-4-20(13-28)11-27(12-20)5-1-15-2-7-29-8-3-15/h9,14-15H,1-8,10-13H2.
What are the key properties of 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 440.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).