N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

C28H34F3N7OS — CID 164823932

About N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (PubChem CID 164823932) has the molecular formula C28H34F3N7OS and a molecular weight of 573.69 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• PubChem CID: 164823932
• Molecular Formula: C28H34F3N7OS
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.25
• IUPAC Name: N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• SMILES: O=C(NCCN1CCNCC1)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C28H34F3N7OS/c29-28(30,31)16-22-13-23-24(34-18-35-26(23)40-22)38-9-5-27(17-38)14-21(15-27)36-20-3-1-19(2-4-20)25(39)33-8-12-37-10-6-32-7-11-37/h1-4,13,18,21,32,36H,5-12,14-17H2,(H,33,39)
• InChIKey: SJRZJWJECVGGET-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

The IUPAC name of N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 164823932) is N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

What is the SMILES notation for N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

The canonical SMILES for N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is O=C(NCCN1CCNCC1)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.

What is the InChIKey of N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

The InChIKey is SJRZJWJECVGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7OS/c29-28(30,31)16-22-13-23-24(34-18-35-26(23)40-22)38-9-5-27(17-38)14-21(15-27)36-20-3-1-19(2-4-20)25(39)33-8-12-37-10-6-32-7-11-37/h1-4,13,18,21,32,36H,5-12,14-17H2,(H,33,39).

What are the key properties of N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide has a molecular weight of 573.69 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is sourced from PubChem (CID 164823932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).