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

C24H27ClF2N4O2S — CID 176866480

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

[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866480) has the molecular formula C24H27ClF2N4O2S and a molecular weight of 509.02 g/mol. Its IUPAC name is [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176866480
• Molecular Formula: C24H27ClF2N4O2S
• Molecular Weight: 509.02 g/mol
• Exact Mass: 508.15
• IUPAC Name: [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=[S@@]1CC(F)(F)c2nc(N3C4CCC3CC(c3ccc(Cl)cc3)C4)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C24H27ClF2N4O2S/c25-16-4-2-14(3-5-16)15-10-17-6-7-18(11-15)31(17)22-28-20-19(34(33)13-24(20,26)27)21(29-22)30-23(12-32)8-1-9-23/h2-5,15,17-18,32H,1,6-13H2,(H,28,29,30)/t15?,17?,18?,34-/m1/s1
• InChIKey: UOSHQWIEFBWVLN-ADBSGVCWSA-N
• XLogP: 4.58
• 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	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866480) is [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

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

The canonical SMILES for [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CC(F)(F)c2nc(N3C4CCC3CC(c3ccc(Cl)cc3)C4)nc(NC3(CO)CCC3)c21.

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

The InChIKey is UOSHQWIEFBWVLN-ADBSGVCWSA-N. The full InChI is InChI=1S/C24H27ClF2N4O2S/c25-16-4-2-14(3-5-16)15-10-17-6-7-18(11-15)31(17)22-28-20-19(34(33)13-24(20,26)27)21(29-22)30-23(12-32)8-1-9-23/h2-5,15,17-18,32H,1,6-13H2,(H,28,29,30)/t15?,17?,18?,34-/m1/s1.

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

[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-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 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).