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

C25H23ClN6O2 — CID 135136839

IUPAC3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C25H23ClN6O2/c26-18-12-28-24-22(30-18)16(11-27-24)23-29-17(13-4-2-1-3-5-13)10-19(32-23)31-21-15-8-6-14(7-9-15)20(21)25(33)34/h1-5,10-12,14-15,20-21H,6-9H2,(H,27,28)(H,33,34)(H,29,31,32)
InChIKeyPQIHUFJCLUSZJR-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.04
Rot. Bonds5

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

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136839) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-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-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136839
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C25H23ClN6O2/c26-18-12-28-24-22(30-18)16(11-27-24)23-29-17(13-4-2-1-3-5-13)10-19(32-23)31-21-15-8-6-14(7-9-15)20(21)25(33)34/h1-5,10-12,14-15,20-21H,6-9H2,(H,27,28)(H,33,34)(H,29,31,32)
InChIKeyPQIHUFJCLUSZJR-UHFFFAOYSA-N
XLogP5.04
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-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-phenylpyrimidin-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-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136839) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-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-phenylpyrimidin-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-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2)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-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is PQIHUFJCLUSZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c26-18-12-28-24-22(30-18)16(11-27-24)23-29-17(13-4-2-1-3-5-13)10-19(32-23)31-21-15-8-6-14(7-9-15)20(21)25(33)34/h1-5,10-12,14-15,20-21H,6-9H2,(H,27,28)(H,33,34)(H,29,31,32).
What are the key properties of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 474.95 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).