N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide

C25H30F3N5OS — CID 163716285

About N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide

N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide (PubChem CID 163716285) has the molecular formula C25H30F3N5OS and a molecular weight of 505.61 g/mol. Its IUPAC name is N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide
• PubChem CID: 163716285
• Molecular Formula: C25H30F3N5OS
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(C#CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)CC1
• InChI: InChI=1S/C25H30F3N5OS/c1-17(34)31-19-4-2-18(3-5-19)6-9-32-10-7-24(14-32)8-11-33(15-24)22-21-12-20(13-25(26,27)28)35-23(21)30-16-29-22/h12,16,18-19H,2-5,7-8,10-11,13-15H2,1H3,(H,31,34)
• InChIKey: KNQGJOKDHAYTQN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide?

The IUPAC name of N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide (CID 163716285) is N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide is CC(=O)NC1CCC(C#CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)CC1.

What is the InChIKey of N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide?

The InChIKey is KNQGJOKDHAYTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5OS/c1-17(34)31-19-4-2-18(3-5-19)6-9-32-10-7-24(14-32)8-11-33(15-24)22-21-12-20(13-25(26,27)28)35-23(21)30-16-29-22/h12,16,18-19H,2-5,7-8,10-11,13-15H2,1H3,(H,31,34).

What are the key properties of N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide?

N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide has a molecular weight of 505.61 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]ethynyl]cyclohexyl]acetamide is sourced from PubChem (CID 163716285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).