tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C20H25F3N4O2S — CID 129286081

IUPACtert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1
InChIInChI=1S/C20H25F3N4O2S/c1-18(2,3)29-17(28)27-10-19(11-27)4-6-26(7-5-19)15-14-8-13(9-20(21,22)23)30-16(14)25-12-24-15/h8,12H,4-7,9-11H2,1-3H3
InChIKeyCVSZQUBMPYQGKS-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 129286081) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID129286081
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Nametert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1
InChIInChI=1S/C20H25F3N4O2S/c1-18(2,3)29-17(28)27-10-19(11-27)4-6-26(7-5-19)15-14-8-13(9-20(21,22)23)30-16(14)25-12-24-15/h8,12H,4-7,9-11H2,1-3H3
InChIKeyCVSZQUBMPYQGKS-UHFFFAOYSA-N
XLogP4.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-fluoro-3-[2-methyl-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]azetidine-1-carboxylate
CID 134353056
4-[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286022
tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid
CID 165084404
4-(2,7-diazaspiro[3.5]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286109
4-[7-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 163809976
N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide
CID 163716285
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 134241477
4-[(5R)-7-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139315065
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
4-[7-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134594746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 129286081) is tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.
What is the InChIKey of tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is CVSZQUBMPYQGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-18(2,3)29-17(28)27-10-19(11-27)4-6-26(7-5-19)15-14-8-13(9-20(21,22)23)30-16(14)25-12-24-15/h8,12H,4-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 129286081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).