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

C26H31F3N6OS — CID 147850872

About N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 147850872) has the molecular formula C26H31F3N6OS and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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: 147850872
• Molecular Formula: C26H31F3N6OS
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C26H31F3N6OS/c1-34(2)10-8-30-23(36)17-3-5-18(6-4-17)33-19-12-25(13-19)7-9-35(15-25)22-21-11-20(14-26(27,28)29)37-24(21)32-16-31-22/h3-6,11,16,19,33H,7-10,12-15H2,1-2H3,(H,30,36)
• InChIKey: HUUITNALUCCDKW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 147850872) is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is CN(C)CCNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-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 HUUITNALUCCDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6OS/c1-34(2)10-8-30-23(36)17-3-5-18(6-4-17)33-19-12-25(13-19)7-9-35(15-25)22-21-11-20(14-26(27,28)29)37-24(21)32-16-31-22/h3-6,11,16,19,33H,7-10,12-15H2,1-2H3,(H,30,36).

What are the key properties of N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 532.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-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 147850872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).