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

C24H24ClN7O3 — CID 175888107

IUPACethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ncco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C24H24ClN7O3/c1-2-34-24(33)18-12-3-5-13(6-4-12)19(18)31-17-9-15(23-26-7-8-35-23)29-21(32-17)14-10-27-22-20(14)30-16(25)11-28-22/h7-13,18-19H,2-6H2,1H3,(H,27,28)(H,29,31,32)/t12?,13?,18-,19-/m1/s1
InChIKeyWIFMJAJLNCSIFY-NWZDRYQDSA-N
MW493.96 g/mol
LogP4.50
Rot. Bonds6

About ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888107) has the molecular formula C24H24ClN7O3 and a molecular weight of 493.96 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175888107
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC Nameethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ncco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C24H24ClN7O3/c1-2-34-24(33)18-12-3-5-13(6-4-12)19(18)31-17-9-15(23-26-7-8-35-23)29-21(32-17)14-10-27-22-20(14)30-16(25)11-28-22/h7-13,18-19H,2-6H2,1H3,(H,27,28)(H,29,31,32)/t12?,13?,18-,19-/m1/s1
InChIKeyWIFMJAJLNCSIFY-NWZDRYQDSA-N
XLogP4.50
TPSA131.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888107) is ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-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)-6-(1,3-oxazol-2-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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ncco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.
What is the InChIKey of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WIFMJAJLNCSIFY-NWZDRYQDSA-N. The full InChI is InChI=1S/C24H24ClN7O3/c1-2-34-24(33)18-12-3-5-13(6-4-12)19(18)31-17-9-15(23-26-7-8-35-23)29-21(32-17)14-10-27-22-20(14)30-16(25)11-28-22/h7-13,18-19H,2-6H2,1H3,(H,27,28)(H,29,31,32)/t12?,13?,18-,19-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(1,3-oxazol-2-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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 493.96 g/mol, XLogP of 4.50, 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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).