3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C28H28FN5O2S — CID 90114532

About 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 90114532) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 90114532
• Molecular Formula: C28H28FN5O2S
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• SMILES: COc1cccc([C@H](C)NC(=O)N2C3CCC2CN(c2ncnc4cc(-c5ccc(F)cc5)sc24)C3)c1
• InChI: InChI=1S/C28H28FN5O2S/c1-17(19-4-3-5-23(12-19)36-2)32-28(35)34-21-10-11-22(34)15-33(14-21)27-26-24(30-16-31-27)13-25(37-26)18-6-8-20(29)9-7-18/h3-9,12-13,16-17,21-22H,10-11,14-15H2,1-2H3,(H,32,35)/t17-,21?,22?/m0/s1
• InChIKey: FKJKEKKFAAAJHX-YTXWROIDSA-N
• XLogP: 5.63
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 90114532) is 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is COc1cccc([C@H](C)NC(=O)N2C3CCC2CN(c2ncnc4cc(-c5ccc(F)cc5)sc24)C3)c1.

What is the InChIKey of 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is FKJKEKKFAAAJHX-YTXWROIDSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-17(19-4-3-5-23(12-19)36-2)32-28(35)34-21-10-11-22(34)15-33(14-21)27-26-24(30-16-31-27)13-25(37-26)18-6-8-20(29)9-7-18/h3-9,12-13,16-17,21-22H,10-11,14-15H2,1-2H3,(H,32,35)/t17-,21?,22?/m0/s1.

What are the key properties of 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 90114532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).