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

C26H35F4N5O2S — CID 134353056

About 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

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 (PubChem CID 134353056) has the molecular formula C26H35F4N5O2S and a molecular weight of 557.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134353056
• Molecular Formula: C26H35F4N5O2S
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.24
• IUPAC Name: 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
• SMILES: CC(C)C(N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)C1(F)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H35F4N5O2S/c1-16(2)19(25(27)13-35(14-25)22(36)37-23(3,4)5)34-11-24(12-34)6-7-33(10-24)20-18-8-17(9-26(28,29)30)38-21(18)32-15-31-20/h8,15-16,19H,6-7,9-14H2,1-5H3
• InChIKey: CLLXWTKTYRDFJT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C(N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)C1(F)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 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?

The InChIKey is CLLXWTKTYRDFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N5O2S/c1-16(2)19(25(27)13-35(14-25)22(36)37-23(3,4)5)34-11-24(12-34)6-7-33(10-24)20-18-8-17(9-26(28,29)30)38-21(18)32-15-31-20/h8,15-16,19H,6-7,9-14H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 557.66 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134353056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).