[3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid

C22H33BFN5OS — CID 148914591

About [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid

[3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid (PubChem CID 148914591) has the molecular formula C22H33BFN5OS and a molecular weight of 445.42 g/mol. Its IUPAC name is [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid
• PubChem CID: 148914591
• Molecular Formula: C22H33BFN5OS
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.25
• IUPAC Name: [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid
• SMILES: CCc1cc2c(N3CCC4(C3)CN([C@@H](C(C)C)C3(F)CN(B(C)O)C3)C4)ncnc2s1
• InChI: InChI=1S/C22H33BFN5OS/c1-5-16-8-17-19(25-14-26-20(17)31-16)27-7-6-21(9-27)10-28(11-21)18(15(2)3)22(24)12-29(13-22)23(4)30/h8,14-15,18,30H,5-7,9-13H2,1-4H3/t18-/m0/s1
• InChIKey: PJHIFFDMIIIOHT-SFHVURJKSA-N
• XLogP: 2.92
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid?

The IUPAC name of [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid (CID 148914591) is [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid.

What is the SMILES notation for [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid?

The canonical SMILES for [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid is CCc1cc2c(N3CCC4(C3)CN([C@@H](C(C)C)C3(F)CN(B(C)O)C3)C4)ncnc2s1.

What is the InChIKey of [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid?

The InChIKey is PJHIFFDMIIIOHT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33BFN5OS/c1-5-16-8-17-19(25-14-26-20(17)31-16)27-7-6-21(9-27)10-28(11-21)18(15(2)3)22(24)12-29(13-22)23(4)30/h8,14-15,18,30H,5-7,9-13H2,1-4H3/t18-/m0/s1.

What are the key properties of [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid?

[3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid has a molecular weight of 445.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[7-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-3-fluoroazetidin-1-yl]-methylborinic acid is sourced from PubChem (CID 148914591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).