tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate

C34H43F3N6O3S — CID 147804231

About tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 147804231) has the molecular formula C34H43F3N6O3S and a molecular weight of 672.82 g/mol. Its IUPAC name is tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 147804231
• Molecular Formula: C34H43F3N6O3S
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.31
• IUPAC Name: tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate
• SMILES: CC(NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H43F3N6O3S/c1-21(22-9-12-42(13-10-22)31(45)46-32(2,3)4)40-29(44)23-5-7-24(8-6-23)41-25-16-33(17-25)11-14-43(19-33)28-27-15-26(18-34(35,36)37)47-30(27)39-20-38-28/h5-8,15,20-22,25,41H,9-14,16-19H2,1-4H3,(H,40,44)
• InChIKey: HMCHIMFPCPCLSF-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate (CID 147804231) is tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate is CC(NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is HMCHIMFPCPCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N6O3S/c1-21(22-9-12-42(13-10-22)31(45)46-32(2,3)4)40-29(44)23-5-7-24(8-6-23)41-25-16-33(17-25)11-14-43(19-33)28-27-15-26(18-34(35,36)37)47-30(27)39-20-38-28/h5-8,15,20-22,25,41H,9-14,16-19H2,1-4H3,(H,40,44).

What are the key properties of tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 672.82 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 147804231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).