4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one

C26H27F3N6O2S — CID 146810906

About 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one

4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one (PubChem CID 146810906) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one
• PubChem CID: 146810906
• Molecular Formula: C26H27F3N6O2S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.19
• IUPAC Name: 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one
• SMILES: O=C1CN(C(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CCN1
• InChI: InChI=1S/C26H27F3N6O2S/c27-26(28,29)12-19-9-20-22(31-15-32-23(20)38-19)35-7-5-25(14-35)10-18(11-25)33-17-3-1-16(2-4-17)24(37)34-8-6-30-21(36)13-34/h1-4,9,15,18,33H,5-8,10-14H2,(H,30,36)
• InChIKey: SAASWVPMUXKKMX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one (CID 146810906) is 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one.

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

The canonical SMILES for 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one is O=C1CN(C(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CCN1.

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

The InChIKey is SAASWVPMUXKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c27-26(28,29)12-19-9-20-22(31-15-32-23(20)38-19)35-7-5-25(14-35)10-18(11-25)33-17-3-1-16(2-4-17)24(37)34-8-6-30-21(36)13-34/h1-4,9,15,18,33H,5-8,10-14H2,(H,30,36).

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

4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one has a molecular weight of 544.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazin-2-one is sourced from PubChem (CID 146810906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).