4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C22H27F5N4S — CID 129285980

IUPAC4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CC3)CN(CC3CCC(F)(F)CC3)C4)ncnc2s1
InChIInChI=1S/C22H27F5N4S/c23-21(24)3-1-15(2-4-21)11-30-12-20(13-30)5-7-31(8-6-20)18-17-9-16(10-22(25,26)27)32-19(17)29-14-28-18/h9,14-15H,1-8,10-13H2
InChIKeyYKKRRQOQVZUTIX-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.52
Rot. Bonds4

About 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 129285980) has the molecular formula C22H27F5N4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID129285980
Molecular FormulaC22H27F5N4S
Molecular Weight474.54 g/mol
Exact Mass474.19
IUPAC Name4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CC3)CN(CC3CCC(F)(F)CC3)C4)ncnc2s1
InChIInChI=1S/C22H27F5N4S/c23-21(24)3-1-15(2-4-21)11-30-12-20(13-30)5-7-31(8-6-20)18-17-9-16(10-22(25,26)27)32-19(17)29-14-28-18/h9,14-15H,1-8,10-13H2
InChIKeyYKKRRQOQVZUTIX-UHFFFAOYSA-N
XLogP5.52
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-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-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 129285980) is 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CCC4(CC3)CN(CC3CCC(F)(F)CC3)C4)ncnc2s1.
What is the InChIKey of 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is YKKRRQOQVZUTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5N4S/c23-21(24)3-1-15(2-4-21)11-30-12-20(13-30)5-7-31(8-6-20)18-17-9-16(10-22(25,26)27)32-19(17)29-14-28-18/h9,14-15H,1-8,10-13H2.
What are the key properties of 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 474.54 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,4-difluorocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 129285980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).