3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H22ClFN6O3 — CID 135136901

About 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136901) has the molecular formula C27H22ClFN6O3 and a molecular weight of 532.96 g/mol. Its IUPAC name is 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 135136901
• Molecular Formula: C27H22ClFN6O3
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.14
• IUPAC Name: 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3o2)c1F
• InChI: InChI=1S/C27H22ClFN6O3/c28-18-11-31-26-22(32-18)15(10-30-26)24-34-23(17-9-14-3-1-2-4-16(14)38-17)20(29)25(35-24)33-21-13-7-5-12(6-8-13)19(21)27(36)37/h1-4,9-13,19,21H,5-8H2,(H,30,31)(H,36,37)(H,33,34,35)
• InChIKey: RHZYDFBFUMRVQG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136901) is 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3o2)c1F.

What is the InChIKey of 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is RHZYDFBFUMRVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O3/c28-18-11-31-26-22(32-18)15(10-30-26)24-34-23(17-9-14-3-1-2-4-16(14)38-17)20(29)25(35-24)33-21-13-7-5-12(6-8-13)19(21)27(36)37/h1-4,9-13,19,21H,5-8H2,(H,30,31)(H,36,37)(H,33,34,35).

What are the key properties of 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 532.96 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(1-benzofuran-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).