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

C48H51ClF2N8O10S2 — CID 159220780

About 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 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 159220780) has the molecular formula C48H51ClF2N8O10S2 and a molecular weight of 1037.56 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;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 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: 159220780
• Molecular Formula: C48H51ClF2N8O10S2
• Molecular Weight: 1037.56 g/mol
• Exact Mass: 1036.28
• IUPAC Name: 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;propan-2-yl carbonochloridate;propan-2-yl 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: CC(C)OC(=O)Cl.CC(C)OC(=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/C24H25FN4O5S.C20H19FN4O3S.C4H7ClO2/c1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32;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;1-3(2)7-4(5)6/h4-9,12-17H,10-11H2,1-3H3;2-7,10-14,24H,8-9H2,1H3;3H,1-2H3
• InChIKey: KRQRKTUZYLKWBI-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 216.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.56
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 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 159220780) is 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 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 CC(C)OC(=O)Cl.CC(C)OC(=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;propan-2-yl carbonochloridate;propan-2-yl 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 KRQRKTUZYLKWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5S.C20H19FN4O3S.C4H7ClO2/c1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32;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;1-3(2)7-4(5)6/h4-9,12-17H,10-11H2,1-3H3;2-7,10-14,24H,8-9H2,1H3;3H,1-2H3.

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;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 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 1037.56 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 17 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;propan-2-yl carbonochloridate;propan-2-yl 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 159220780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).