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

C23H22ClN7O2 — CID 142374247

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-n2cccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H22ClN7O2/c24-15-11-26-22-20(27-15)14(10-25-22)21-29-16(9-17(30-21)31-7-1-2-8-31)28-19-13-5-3-12(4-6-13)18(19)23(32)33/h1-2,7-13,18-19H,3-6H2,(H,25,26)(H,32,33)(H,28,29,30)/t12?,13?,18-,19-/m0/s1
InChIKeySTHAYDLICQWZLV-IBYVOGSZSA-N
MW463.93 g/mol
LogP4.16
Rot. Bonds5

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

(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142374247) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142374247
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-n2cccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H22ClN7O2/c24-15-11-26-22-20(27-15)14(10-25-22)21-29-16(9-17(30-21)31-7-1-2-8-31)28-19-13-5-3-12(4-6-13)18(19)23(32)33/h1-2,7-13,18-19H,3-6H2,(H,25,26)(H,32,33)(H,28,29,30)/t12?,13?,18-,19-/m0/s1
InChIKeySTHAYDLICQWZLV-IBYVOGSZSA-N
XLogP4.16
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-piperazin-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146505153
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146505106
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458975
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458964
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146459069
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136851
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136678
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
(2R,3R)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175888022
(2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138737244
3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683
2-chloro-7-[4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;[5-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]furan-2-yl] formate;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
CID 157154025

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142374247) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-n2cccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is STHAYDLICQWZLV-IBYVOGSZSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c24-15-11-26-22-20(27-15)14(10-25-22)21-29-16(9-17(30-21)31-7-1-2-8-31)28-19-13-5-3-12(4-6-13)18(19)23(32)33/h1-2,7-13,18-19H,3-6H2,(H,25,26)(H,32,33)(H,28,29,30)/t12?,13?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 463.93 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142374247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).