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]amino]methyl]piperidine-1-carboxylate

C33H41F3N6O3S — CID 147191322

About 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]amino]methyl]piperidine-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]amino]methyl]piperidine-1-carboxylate (PubChem CID 147191322) has the molecular formula C33H41F3N6O3S and a molecular weight of 658.79 g/mol. Its IUPAC name is 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]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 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]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 147191322
• Molecular Formula: C33H41F3N6O3S
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.29
• IUPAC Name: 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]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1
• InChI: InChI=1S/C33H41F3N6O3S/c1-31(2,3)45-30(44)41-11-8-21(9-12-41)18-37-28(43)22-4-6-23(7-5-22)40-24-15-32(16-24)10-13-42(19-32)27-26-14-25(17-33(34,35)36)46-29(26)39-20-38-27/h4-7,14,20-21,24,40H,8-13,15-19H2,1-3H3,(H,37,43)
• InChIKey: CBMPJLSKMUHOFA-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of 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]amino]methyl]piperidine-1-carboxylate (CID 147191322) is 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]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for 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]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for 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]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.

What is the InChIKey of 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]amino]methyl]piperidine-1-carboxylate?

The InChIKey is CBMPJLSKMUHOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O3S/c1-31(2,3)45-30(44)41-11-8-21(9-12-41)18-37-28(43)22-4-6-23(7-5-22)40-24-15-32(16-24)10-13-42(19-32)27-26-14-25(17-33(34,35)36)46-29(26)39-20-38-27/h4-7,14,20-21,24,40H,8-13,15-19H2,1-3H3,(H,37,43).

What are the key properties of 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]amino]methyl]piperidine-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]amino]methyl]piperidine-1-carboxylate has a molecular weight of 658.79 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 147191322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).