1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol

C18H23F3N4OS — CID 129286053

About 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol

1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol (PubChem CID 129286053) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol
• PubChem CID: 129286053
• Molecular Formula: C18H23F3N4OS
• Molecular Weight: 400.47 g/mol
• Exact Mass: 400.15
• IUPAC Name: 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol
• SMILES: CC(O)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1
• InChI: InChI=1S/C18H23F3N4OS/c1-12(26)8-24-9-17(10-24)2-4-25(5-3-17)15-14-6-13(7-18(19,20)21)27-16(14)23-11-22-15/h6,11-12,26H,2-5,7-10H2,1H3
• InChIKey: WBVOLDNXJQRJPN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.47
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol?

The IUPAC name of 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol (CID 129286053) is 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol.

What is the SMILES notation for 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol?

The canonical SMILES for 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol is CC(O)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol?

The InChIKey is WBVOLDNXJQRJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c1-12(26)8-24-9-17(10-24)2-4-25(5-3-17)15-14-6-13(7-18(19,20)21)27-16(14)23-11-22-15/h6,11-12,26H,2-5,7-10H2,1H3.

What are the key properties of 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol?

1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol has a molecular weight of 400.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-2-ol is sourced from PubChem (CID 129286053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).