6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

C28H30FN5O2S — CID 176549818

About 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 176549818) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 176549818
• Molecular Formula: C28H30FN5O2S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.21
• IUPAC Name: 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CS(=O)(=O)c1ccc(-c2ncnc3[nH]c(-c4ccc(CCN5CCC6(CC5)CNC6)cc4)cc23)c(F)c1
• InChI: InChI=1S/C28H30FN5O2S/c1-37(35,36)21-6-7-22(24(29)14-21)26-23-15-25(33-27(23)32-18-31-26)20-4-2-19(3-5-20)8-11-34-12-9-28(10-13-34)16-30-17-28/h2-7,14-15,18,30H,8-13,16-17H2,1H3,(H,31,32,33)
• InChIKey: XZJBEKKYGJXTRZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 176549818) is 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is CS(=O)(=O)c1ccc(-c2ncnc3[nH]c(-c4ccc(CCN5CCC6(CC5)CNC6)cc4)cc23)c(F)c1.

What is the InChIKey of 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is XZJBEKKYGJXTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-37(35,36)21-6-7-22(24(29)14-21)26-23-15-25(33-27(23)32-18-31-26)20-4-2-19(3-5-20)8-11-34-12-9-28(10-13-34)16-30-17-28/h2-7,14-15,18,30H,8-13,16-17H2,1H3,(H,31,32,33).

What are the key properties of 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 519.65 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 176549818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).