tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C21H27F3N4O2S — CID 129286115

IUPACtert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1
InChIInChI=1S/C21H27F3N4O2S/c1-19(2,3)30-18(29)28-9-6-20(12-28)4-7-27(8-5-20)16-15-10-14(11-21(22,23)24)31-17(15)26-13-25-16/h10,13H,4-9,11-12H2,1-3H3
InChIKeyCWYFEWSCUUUIGW-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 129286115) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID129286115
Molecular FormulaC21H27F3N4O2S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC Nametert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1
InChIInChI=1S/C21H27F3N4O2S/c1-19(2,3)30-18(29)28-9-6-20(12-28)4-7-27(8-5-20)16-15-10-14(11-21(22,23)24)31-17(15)26-13-25-16/h10,13H,4-9,11-12H2,1-3H3
InChIKeyCWYFEWSCUUUIGW-UHFFFAOYSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 129286115) is tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.
What is the InChIKey of tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is CWYFEWSCUUUIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-19(2,3)30-18(29)28-9-6-20(12-28)4-7-27(8-5-20)16-15-10-14(11-21(22,23)24)31-17(15)26-13-25-16/h10,13H,4-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 456.53 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 129286115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).