[(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

C21H24F3N5OS — CID 134353109

IUPAC[(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESO=C([C@@H]1CC2(CC2)CN1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H24F3N5OS/c22-21(23,24)6-13-5-14-16(26-12-27-17(14)31-13)28-4-3-20(9-28)10-29(11-20)18(30)15-7-19(1-2-19)8-25-15/h5,12,15,25H,1-4,6-11H2/t15-/m0/s1
InChIKeyTVPHEUCQQXAPKZ-HNNXBMFYSA-N
MW451.52 g/mol
LogP2.98
Rot. Bonds3

About [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 134353109) has the molecular formula C21H24F3N5OS and a molecular weight of 451.52 g/mol. Its IUPAC name is [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID134353109
Molecular FormulaC21H24F3N5OS
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC Name[(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESO=C([C@@H]1CC2(CC2)CN1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H24F3N5OS/c22-21(23,24)6-13-5-14-16(26-12-27-17(14)31-13)28-4-3-20(9-28)10-29(11-20)18(30)15-7-19(1-2-19)8-25-15/h5,12,15,25H,1-4,6-11H2/t15-/m0/s1
InChIKeyTVPHEUCQQXAPKZ-HNNXBMFYSA-N
XLogP2.98
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone with MolForge

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Related Compounds

4-[2-[(1R)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134353337
4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139315241
US11311520, Example 81
CID 135259000
US11311520, Example 82
CID 135259217
US11311520, Example 87
CID 135259223
US11311520, Example 86
CID 135259225
US10793582, Example 124
CID 139355607
US11311520, Example 85
CID 142402595
US11311520, Example 84
CID 146257731
US11311520, Example 28
CID 135259176
US11311520, Example 142
CID 135240051
US11311520, Example 63
CID 135240067

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 134353109) is [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is O=C([C@@H]1CC2(CC2)CN1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is TVPHEUCQQXAPKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3N5OS/c22-21(23,24)6-13-5-14-16(26-12-27-17(14)31-13)28-4-3-20(9-28)10-29(11-20)18(30)15-7-19(1-2-19)8-25-15/h5,12,15,25H,1-4,6-11H2/t15-/m0/s1.
What are the key properties of [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 451.52 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-azaspiro[2.4]heptan-6-yl]-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 134353109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).