[1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C24H27ClF2N4O2S — CID 176866400

About [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866400) has the molecular formula C24H27ClF2N4O2S and a molecular weight of 509.02 g/mol. Its IUPAC name is [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176866400
• Molecular Formula: C24H27ClF2N4O2S
• Molecular Weight: 509.02 g/mol
• Exact Mass: 508.15
• IUPAC Name: [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=S1CC(F)(F)c2nc(N3CC4CCC(C3)C4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C24H27ClF2N4O2S/c25-17-6-4-14(5-7-17)18-15-2-3-16(18)11-31(10-15)22-28-20-19(34(33)13-24(20,26)27)21(29-22)30-23(12-32)8-1-9-23/h4-7,15-16,18,32H,1-3,8-13H2,(H,28,29,30)
• InChIKey: MKCTVKSLTZWYHS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.02
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866400) is [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-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-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=S1CC(F)(F)c2nc(N3CC4CCC(C3)C4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The InChIKey is MKCTVKSLTZWYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N4O2S/c25-17-6-4-14(5-7-17)18-15-2-3-16(18)11-31(10-15)22-28-20-19(34(33)13-24(20,26)27)21(29-22)30-23(12-32)8-1-9-23/h4-7,15-16,18,32H,1-3,8-13H2,(H,28,29,30).

What are the key properties of [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

[1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 509.02 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).