ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C24H23ClFN7O3 — CID 175888046

About ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888046) has the molecular formula C24H23ClFN7O3 and a molecular weight of 511.95 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 175888046
• Molecular Formula: C24H23ClFN7O3
• Molecular Weight: 511.95 g/mol
• Exact Mass: 511.15
• IUPAC Name: ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccno2)c1F
• InChI: InChI=1S/C24H23ClFN7O3/c1-2-35-24(34)16-11-3-5-12(6-4-11)18(16)31-22-17(26)20(14-7-8-29-36-14)32-21(33-22)13-9-27-23-19(13)30-15(25)10-28-23/h7-12,16,18H,2-6H2,1H3,(H,27,28)(H,31,32,33)/t11?,12?,16-,18-/m1/s1
• InChIKey: CPRWVGJXTRWGCX-YRDDIKOPSA-N
• XLogP: 4.64
• TPSA: 131.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.95
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888046) is ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccno2)c1F.

What is the InChIKey of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is CPRWVGJXTRWGCX-YRDDIKOPSA-N. The full InChI is InChI=1S/C24H23ClFN7O3/c1-2-35-24(34)16-11-3-5-12(6-4-11)18(16)31-22-17(26)20(14-7-8-29-36-14)32-21(33-22)13-9-27-23-19(13)30-15(25)10-28-23/h7-12,16,18H,2-6H2,1H3,(H,27,28)(H,31,32,33)/t11?,12?,16-,18-/m1/s1.

What are the key properties of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 511.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-oxazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).