4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one

C50H59ClF2N8O8S2 — CID 158979906

About 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one

4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one (PubChem CID 158979906) has the molecular formula C50H59ClF2N8O8S2 and a molecular weight of 1037.65 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 158979906
• Molecular Formula: C50H59ClF2N8O8S2
• Molecular Weight: 1037.65 g/mol
• Exact Mass: 1036.36
• IUPAC Name: 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)N1C2CCC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5)ncnc32)c(F)c1
• InChI: InChI=1S/C25H29FN4O4S.C20H21FN4O3S.C5H9ClO/c1-25(2,3)24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)35(4,32)33;1-29(26,27)15-4-5-18(17(21)10-15)25-7-6-16-19(25)22-11-23-20(16)28-14-8-12-2-3-13(9-14)24-12;1-5(2,3)4(6)7/h7-10,13-17H,5-6,11-12H2,1-4H3;4-7,10-14,24H,2-3,8-9H2,1H3;1-3H3
• InChIKey: JOWCWKZRFUYJDR-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 197.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.65
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one (CID 158979906) is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)N1C2CCC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5)ncnc32)c(F)c1.

What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?

The InChIKey is JOWCWKZRFUYJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S.C20H21FN4O3S.C5H9ClO/c1-25(2,3)24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)35(4,32)33;1-29(26,27)15-4-5-18(17(21)10-15)25-7-6-16-19(25)22-11-23-20(16)28-14-8-12-2-3-13(9-14)24-12;1-5(2,3)4(6)7/h7-10,13-17H,5-6,11-12H2,1-4H3;4-7,10-14,24H,2-3,8-9H2,1H3;1-3H3.

What are the key properties of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?

4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one has a molecular weight of 1037.65 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-dimethylpropanoyl chloride;1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158979906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).