4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine

C20H19FN4O3S — CID 58338081

IUPAC4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5C=CC(C4)N5)ncnc32)c(F)c1
InChIInChI=1S/C20H19FN4O3S/c1-29(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/h2-7,10-14,24H,8-9H2,1H3
InChIKeyUBSGULUEAQXFRK-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.40
Rot. Bonds4

About 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine

4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 58338081) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 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.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
PubChem CID58338081
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5C=CC(C4)N5)ncnc32)c(F)c1
InChIInChI=1S/C20H19FN4O3S/c1-29(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/h2-7,10-14,24H,8-9H2,1H3
InChIKeyUBSGULUEAQXFRK-UHFFFAOYSA-N
XLogP2.40
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
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 (CID 58338081) is 4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine.
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?
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 is 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?
The InChIKey is UBSGULUEAQXFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-29(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/h2-7,10-14,24H,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?
4-(8-azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 414.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58338081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).