5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

C26H28FN7OS — CID 90114397

About 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 90114397) has the molecular formula C26H28FN7OS and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
• PubChem CID: 90114397
• Molecular Formula: C26H28FN7OS
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.21
• IUPAC Name: 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc2ncnc(N3CC4CCC3CN4C(=O)N[C@H](C)c3ccc(F)cc3)c2s1
• InChI: InChI=1S/C26H28FN7OS/c1-15(17-4-6-18(27)7-5-17)30-26(35)34-12-19-8-9-20(34)11-33(19)25-24-22(28-14-29-25)10-23(36-24)21-13-32(3)31-16(21)2/h4-7,10,13-15,19-20H,8-9,11-12H2,1-3H3,(H,30,35)/t15-,19?,20?/m1/s1
• InChIKey: RSNCJBWVILSCSB-APMMTJHUSA-N
• XLogP: 4.66
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?

The IUPAC name of 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (CID 90114397) is 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.

What is the SMILES notation for 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?

The canonical SMILES for 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is Cc1nn(C)cc1-c1cc2ncnc(N3CC4CCC3CN4C(=O)N[C@H](C)c3ccc(F)cc3)c2s1.

What is the InChIKey of 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?

The InChIKey is RSNCJBWVILSCSB-APMMTJHUSA-N. The full InChI is InChI=1S/C26H28FN7OS/c1-15(17-4-6-18(27)7-5-17)30-26(35)34-12-19-8-9-20(34)11-33(19)25-24-22(28-14-29-25)10-23(36-24)21-13-32(3)31-16(21)2/h4-7,10,13-15,19-20H,8-9,11-12H2,1-3H3,(H,30,35)/t15-,19?,20?/m1/s1.

What are the key properties of 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?

5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 90114397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).