2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile

C24H24F3N5S — CID 142280352

IUPAC2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H24F3N5S/c25-24(26,27)12-19-11-20-21(29-16-30-22(20)33-19)32-10-7-23(15-32)6-9-31(14-23)13-18-3-1-17(2-4-18)5-8-28/h1-4,11,16H,5-7,9-10,12-15H2
InChIKeyMZDOVPQVPVQMBY-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.96
Rot. Bonds5

About 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile

2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile (PubChem CID 142280352) has the molecular formula C24H24F3N5S and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile
PubChem CID142280352
Molecular FormulaC24H24F3N5S
Molecular Weight471.55 g/mol
Exact Mass471.17
IUPAC Name2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H24F3N5S/c25-24(26,27)12-19-11-20-21(29-16-30-22(20)33-19)32-10-7-23(15-32)6-9-31(14-23)13-18-3-1-17(2-4-18)5-8-28/h1-4,11,16H,5-7,9-10,12-15H2
InChIKeyMZDOVPQVPVQMBY-UHFFFAOYSA-N
XLogP4.96
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile (CID 142280352) is 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile is N#CCc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile?
The InChIKey is MZDOVPQVPVQMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5S/c25-24(26,27)12-19-11-20-21(29-16-30-22(20)33-19)32-10-7-23(15-32)6-9-31(14-23)13-18-3-1-17(2-4-18)5-8-28/h1-4,11,16H,5-7,9-10,12-15H2.
What are the key properties of 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile?
2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile has a molecular weight of 471.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 142280352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).