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

C21H21F3N4S — CID 129286056

IUPAC4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CN(Cc5ccccc5)C4)C3)ncnc2s1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)9-16-8-17-18(25-14-26-19(17)29-16)28-7-6-20(13-28)11-27(12-20)10-15-4-2-1-3-5-15/h1-5,8,14H,6-7,9-13H2
InChIKeyGPUCGUREPBUUPX-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.51
Rot. Bonds4

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

4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 129286056) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID129286056
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CN(Cc5ccccc5)C4)C3)ncnc2s1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)9-16-8-17-18(25-14-26-19(17)29-16)28-7-6-20(13-28)11-27(12-20)10-15-4-2-1-3-5-15/h1-5,8,14H,6-7,9-13H2
InChIKeyGPUCGUREPBUUPX-UHFFFAOYSA-N
XLogP4.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 129286056) is 4-(2-benzyl-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-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-benzyl-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(Cc5ccccc5)C4)C3)ncnc2s1.
What is the InChIKey of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is GPUCGUREPBUUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c22-21(23,24)9-16-8-17-18(25-14-26-19(17)29-16)28-7-6-20(13-28)11-27(12-20)10-15-4-2-1-3-5-15/h1-5,8,14H,6-7,9-13H2.
What are the key properties of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 418.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 129286056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).