tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate

C21H27F3N4O2S — CID 134352892

IUPACtert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H27F3N4O2S/c1-19(2,3)30-18(29)28-8-6-20(12-28)5-4-7-27(11-20)16-15-9-14(10-21(22,23)24)31-17(15)26-13-25-16/h9,13H,4-8,10-12H2,1-3H3
InChIKeyCRKOJWHARMENIK-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 134352892) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
PubChem CID134352892
Molecular FormulaC21H27F3N4O2S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC Nametert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H27F3N4O2S/c1-19(2,3)30-18(29)28-8-6-20(12-28)5-4-7-27(11-20)16-15-9-14(10-21(22,23)24)31-17(15)26-13-25-16/h9,13H,4-8,10-12H2,1-3H3
InChIKeyCRKOJWHARMENIK-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 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate (CID 134352892) is tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is CRKOJWHARMENIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-19(2,3)30-18(29)28-8-6-20(12-28)5-4-7-27(11-20)16-15-9-14(10-21(22,23)24)31-17(15)26-13-25-16/h9,13H,4-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-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 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 134352892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).