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

C23H21ClN6O3 — CID 135136641

IUPAC3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H21ClN6O3/c24-16-10-26-22-20(28-16)13(9-25-22)21-27-14(15-2-1-7-33-15)8-17(30-21)29-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,25,26)(H,31,32)(H,27,29,30)
InChIKeyOQUHURXGWIYCDD-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.63
Rot. Bonds5

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

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136641) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136641
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H21ClN6O3/c24-16-10-26-22-20(28-16)13(9-25-22)21-27-14(15-2-1-7-33-15)8-17(30-21)29-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,25,26)(H,31,32)(H,27,29,30)
InChIKeyOQUHURXGWIYCDD-UHFFFAOYSA-N
XLogP4.63
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136641) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.
What is the InChIKey of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OQUHURXGWIYCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c24-16-10-26-22-20(28-16)13(9-25-22)21-27-14(15-2-1-7-33-15)8-17(30-21)29-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,25,26)(H,31,32)(H,27,29,30).
What are the key properties of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 464.91 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).