4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C56H59F2N9O13S2 — CID 162077556

About 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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 162077556) has the molecular formula C56H59F2N9O13S2 and a molecular weight of 1168.27 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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: 162077556
• Molecular Formula: C56H59F2N9O13S2
• Molecular Weight: 1168.27 g/mol
• Exact Mass: 1167.36
• IUPAC Name: 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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: CC1(OC(=O)N2C3C=CC2CC(Oc2ncnc4c2ccn4-c2ccc(S(C)(=O)=O)cc2F)C3)CCC1.CC1(OC(=O)ON2C(=O)CCC2=O)CCC1.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5C=CC(C4)N5)ncnc32)c(F)c1
• InChI: InChI=1S/C26H27FN4O5S.C20H19FN4O3S.C10H13NO5/c1-26(9-3-10-26)36-25(32)31-16-4-5-17(31)13-18(12-16)35-24-20-8-11-30(23(20)28-15-29-24)22-7-6-19(14-21(22)27)37(2,33)34;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;1-10(5-2-6-10)15-9(14)16-11-7(12)3-4-8(11)13/h4-8,11,14-18H,3,9-10,12-13H2,1-2H3;2-7,10-14,24H,8-9H2,1H3;2-6H2,1H3
• InChIKey: ZBXFFJXZLUDPSV-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 262.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.27
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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 162077556) is 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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 CC1(OC(=O)N2C3C=CC2CC(Oc2ncnc4c2ccn4-c2ccc(S(C)(=O)=O)cc2F)C3)CCC1.CC1(OC(=O)ON2C(=O)CCC2=O)CCC1.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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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 ZBXFFJXZLUDPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S.C20H19FN4O3S.C10H13NO5/c1-26(9-3-10-26)36-25(32)31-16-4-5-17(31)13-18(12-16)35-24-20-8-11-30(23(20)28-15-29-24)22-7-6-19(14-21(22)27)37(2,33)34;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;1-10(5-2-6-10)15-9(14)16-11-7(12)3-4-8(11)13/h4-8,11,14-18H,3,9-10,12-13H2,1-2H3;2-7,10-14,24H,8-9H2,1H3;2-6H2,1H3.

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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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 1168.27 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 20 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;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) 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 162077556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).