4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine

C23H25FN4O5S2 — CID 44820163

About 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine

4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 44820163) has the molecular formula C23H25FN4O5S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
• PubChem CID: 44820163
• Molecular Formula: C23H25FN4O5S2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.13
• IUPAC Name: 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
• SMILES: CS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1
• InChI: InChI=1S/C23H25FN4O5S2/c1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17/h6-9,12-17H,2-5,10-11H2,1H3/t14-,15-/m0/s1
• InChIKey: HWBXGJBTEZKYGX-GJZGRUSLSA-N
• XLogP: 2.83
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine (CID 44820163) is 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine is CS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.

What is the InChIKey of 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?

The InChIKey is HWBXGJBTEZKYGX-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25FN4O5S2/c1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17/h6-9,12-17H,2-5,10-11H2,1H3/t14-,15-/m0/s1.

What are the key properties of 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?

4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 520.61 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 44820163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).