4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C20H25F3N4S — CID 129285994

IUPAC4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CC4(CN(CC5CCCCC5)C4)C3)ncnc2s1
InChIInChI=1S/C20H25F3N4S/c21-20(22,23)7-15-6-16-17(24-13-25-18(16)28-15)27-11-19(12-27)9-26(10-19)8-14-4-2-1-3-5-14/h6,13-14H,1-5,7-12H2
InChIKeyJWNJEKRKRWCOCC-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.50
Rot. Bonds4

About 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 129285994) has the molecular formula C20H25F3N4S and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID129285994
Molecular FormulaC20H25F3N4S
Molecular Weight410.51 g/mol
Exact Mass410.18
IUPAC Name4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CC4(CN(CC5CCCCC5)C4)C3)ncnc2s1
InChIInChI=1S/C20H25F3N4S/c21-20(22,23)7-15-6-16-17(24-13-25-18(16)28-15)27-11-19(12-27)9-26(10-19)8-14-4-2-1-3-5-14/h6,13-14H,1-5,7-12H2
InChIKeyJWNJEKRKRWCOCC-UHFFFAOYSA-N
XLogP4.50
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 129285994) is 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CC4(CN(CC5CCCCC5)C4)C3)ncnc2s1.
What is the InChIKey of 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is JWNJEKRKRWCOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4S/c21-20(22,23)7-15-6-16-17(24-13-25-18(16)28-15)27-11-19(12-27)9-26(10-19)8-14-4-2-1-3-5-14/h6,13-14H,1-5,7-12H2.
What are the key properties of 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 410.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclohexylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 129285994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).