[1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C23H25ClF2N4O2S — CID 176866495

About [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866495) has the molecular formula C23H25ClF2N4O2S and a molecular weight of 495.00 g/mol. Its IUPAC name is [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176866495
• Molecular Formula: C23H25ClF2N4O2S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.14
• IUPAC Name: [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=[S@@]1CC(F)(F)c2nc(N3CC4CC3CC4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C23H25ClF2N4O2S/c24-15-4-2-13(3-5-15)17-9-16-8-14(17)10-30(16)21-27-19-18(33(32)12-23(19,25)26)20(28-21)29-22(11-31)6-1-7-22/h2-5,14,16-17,31H,1,6-12H2,(H,27,28,29)/t14?,16?,17?,33-/m1/s1
• InChIKey: PQNZUUZGPWPMOX-CRVBULRXSA-N
• XLogP: 4.05
• 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	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866495) is [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-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-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CC(F)(F)c2nc(N3CC4CC3CC4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The InChIKey is PQNZUUZGPWPMOX-CRVBULRXSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S/c24-15-4-2-13(3-5-15)17-9-16-8-14(17)10-30(16)21-27-19-18(33(32)12-23(19,25)26)20(28-21)29-22(11-31)6-1-7-22/h2-5,14,16-17,31H,1,6-12H2,(H,27,28,29)/t14?,16?,17?,33-/m1/s1.

What are the key properties of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

[1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-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 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).