[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C23H25ClF2N4O2S — CID 176866513

About [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866513) has the molecular formula C23H25ClF2N4O2S and a molecular weight of 495.00 g/mol. Its IUPAC name is [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176866513
• Molecular Formula: C23H25ClF2N4O2S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.14
• IUPAC Name: [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=S1CC(F)(F)c2nc(N3CC4CC(C3)C4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C23H25ClF2N4O2S/c24-16-4-2-13(3-5-16)17-14-8-15(17)10-30(9-14)21-27-19-18(33(32)12-23(19,25)26)20(28-21)29-22(11-31)6-1-7-22/h2-5,14-15,17,31H,1,6-12H2,(H,27,28,29)
• InChIKey: IEZJIEGRTDLRLX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866513) is [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

What is the SMILES notation for [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=S1CC(F)(F)c2nc(N3CC4CC(C3)C4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The InChIKey is IEZJIEGRTDLRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S/c24-16-4-2-13(3-5-16)17-14-8-15(17)10-30(9-14)21-27-19-18(33(32)12-23(19,25)26)20(28-21)29-22(11-31)6-1-7-22/h2-5,14-15,17,31H,1,6-12H2,(H,27,28,29).

What are the key properties of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 495.00 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).