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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C54H55F2N9O13S2 — CID 157474690

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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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 157474690) has the molecular formula C54H55F2N9O13S2 and a molecular weight of 1140.21 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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: 157474690
• Molecular Formula: C54H55F2N9O13S2
• Molecular Weight: 1140.21 g/mol
• Exact Mass: 1139.33
• 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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)CC1.CC1(OC(=O)ON2C(=O)CCC2=O)CC1.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5C=CC(C4)N5)ncnc32)c(F)c1
• InChI: InChI=1S/C25H25FN4O5S.C20H19FN4O3S.C9H11NO5/c1-25(8-9-25)35-24(31)30-15-3-4-16(30)12-17(11-15)34-23-19-7-10-29(22(19)27-14-28-23)21-6-5-18(13-20(21)26)36(2,32)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;1-9(4-5-9)14-8(13)15-10-6(11)2-3-7(10)12/h3-7,10,13-17H,8-9,11-12H2,1-2H3;2-7,10-14,24H,8-9H2,1H3;2-5H2,1H3
• InChIKey: BVLJWESOVWXIGO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 262.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.21
LogP ≤ 5	6.96
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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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 157474690) 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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)CC1.CC1(OC(=O)ON2C(=O)CCC2=O)CC1.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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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 BVLJWESOVWXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S.C20H19FN4O3S.C9H11NO5/c1-25(8-9-25)35-24(31)30-15-3-4-16(30)12-17(11-15)34-23-19-7-10-29(22(19)27-14-28-23)21-6-5-18(13-20(21)26)36(2,32)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;1-9(4-5-9)14-8(13)15-10-6(11)2-3-7(10)12/h3-7,10,13-17H,8-9,11-12H2,1-2H3;2-7,10-14,24H,8-9H2,1H3;2-5H2,1H3.

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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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 1140.21 g/mol, XLogP of 6.96, 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-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 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 157474690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).