2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile

C24H22F3N7OS — CID 147617027

About 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile

2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile (PubChem CID 147617027) has the molecular formula C24H22F3N7OS and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile
• PubChem CID: 147617027
• Molecular Formula: C24H22F3N7OS
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile
• SMILES: N#CCn1c(=O)[nH]c2cc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)ccc21
• InChI: InChI=1S/C24H22F3N7OS/c25-24(26,27)11-16-8-17-20(29-13-30-21(17)36-16)33-5-3-23(12-33)9-15(10-23)31-14-1-2-19-18(7-14)32-22(35)34(19)6-4-28/h1-2,7-8,13,15,31H,3,5-6,9-12H2,(H,32,35)
• InChIKey: GDDAJHYJKAJEGC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 102.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile?

The IUPAC name of 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile (CID 147617027) is 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile?

The canonical SMILES for 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile is N#CCn1c(=O)[nH]c2cc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)ccc21.

What is the InChIKey of 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile?

The InChIKey is GDDAJHYJKAJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7OS/c25-24(26,27)11-16-8-17-20(29-13-30-21(17)36-16)33-5-3-23(12-33)9-15(10-23)31-14-1-2-19-18(7-14)32-22(35)34(19)6-4-28/h1-2,7-8,13,15,31H,3,5-6,9-12H2,(H,32,35).

What are the key properties of 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile?

2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile has a molecular weight of 513.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 147617027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).