8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

C29H31FN4O2S — CID 118969763

About 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 118969763) has the molecular formula C29H31FN4O2S and a molecular weight of 518.66 g/mol. Its IUPAC name is 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 118969763
• Molecular Formula: C29H31FN4O2S
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.22
• IUPAC Name: 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: COC[C@@H](Nc1ncnc2cc(-c3ccc(CN4C5CCC4CC(O)C5)cc3)sc12)c1ccc(F)cc1
• InChI: InChI=1S/C29H31FN4O2S/c1-36-16-26(19-6-8-21(30)9-7-19)33-29-28-25(31-17-32-29)14-27(37-28)20-4-2-18(3-5-20)15-34-22-10-11-23(34)13-24(35)12-22/h2-9,14,17,22-24,26,35H,10-13,15-16H2,1H3,(H,31,32,33)/t22?,23?,24?,26-/m1/s1
• InChIKey: JGAAYOWQOFKDFM-KHYUUSJJSA-N
• XLogP: 5.78
• TPSA: 70.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 118969763) is 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is COC[C@@H](Nc1ncnc2cc(-c3ccc(CN4C5CCC4CC(O)C5)cc3)sc12)c1ccc(F)cc1.

What is the InChIKey of 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is JGAAYOWQOFKDFM-KHYUUSJJSA-N. The full InChI is InChI=1S/C29H31FN4O2S/c1-36-16-26(19-6-8-21(30)9-7-19)33-29-28-25(31-17-32-29)14-27(37-28)20-4-2-18(3-5-20)15-34-22-10-11-23(34)13-24(35)12-22/h2-9,14,17,22-24,26,35H,10-13,15-16H2,1H3,(H,31,32,33)/t22?,23?,24?,26-/m1/s1.

What are the key properties of 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?

8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 518.66 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 118969763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).