4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C42H40F2N8O8S2 — CID 158354801

About 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 158354801) has the molecular formula C42H40F2N8O8S2 and a molecular weight of 886.96 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

• Compound Name: 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
• PubChem CID: 158354801
• Molecular Formula: C42H40F2N8O8S2
• Molecular Weight: 886.96 g/mol
• Exact Mass: 886.24
• IUPAC Name: 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
• SMILES: COC(=O)N1C2C=CC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5C=CC(C4)N5)ncnc32)c(F)c1
• InChI: InChI=1S/C22H21FN4O5S.C20H19FN4O3S/c1-31-22(28)27-13-3-4-14(27)10-15(9-13)32-21-17-7-8-26(20(17)24-12-25-21)19-6-5-16(11-18(19)23)33(2,29)30;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/h3-8,11-15H,9-10H2,1-2H3;2-7,10-14,24H,8-9H2,1H3
• InChIKey: GSSYCAPVIKPDOC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 189.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.96
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 158354801) is 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1C2C=CC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5C=CC(C4)N5)ncnc32)c(F)c1.

What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

The InChIKey is GSSYCAPVIKPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S.C20H19FN4O3S/c1-31-22(28)27-13-3-4-14(27)10-15(9-13)32-21-17-7-8-26(20(17)24-12-25-21)19-6-5-16(11-18(19)23)33(2,29)30;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/h3-8,11-15H,9-10H2,1-2H3;2-7,10-14,24H,8-9H2,1H3.

What are the key properties of 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 886.96 g/mol, XLogP of 5.28, 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]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 158354801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).