(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

C23H27ClN8O2 — CID 146505153

IUPAC(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCNCC2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H27ClN8O2/c24-15-11-27-22-20(28-15)14(10-26-22)21-30-16(9-17(31-21)32-7-5-25-6-8-32)29-19-13-3-1-12(2-4-13)18(19)23(33)34/h9-13,18-19,25H,1-8H2,(H,26,27)(H,33,34)(H,29,30,31)/t12?,13?,18-,19-/m0/s1
InChIKeySBQDEYLSGNJJCM-IBYVOGSZSA-N
MW482.98 g/mol
LogP2.78
Rot. Bonds5

About (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

(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 (PubChem CID 146505153) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146505153
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Name(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCNCC2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H27ClN8O2/c24-15-11-27-22-20(28-15)14(10-26-22)21-30-16(9-17(31-21)32-7-5-25-6-8-32)29-19-13-3-1-12(2-4-13)18(19)23(33)34/h9-13,18-19,25H,1-8H2,(H,26,27)(H,33,34)(H,29,30,31)/t12?,13?,18-,19-/m0/s1
InChIKeySBQDEYLSGNJJCM-IBYVOGSZSA-N
XLogP2.78
TPSA131.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
3-[[6-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228725

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCNCC2)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-piperazin-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SBQDEYLSGNJJCM-IBYVOGSZSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c24-15-11-27-22-20(28-15)14(10-26-22)21-30-16(9-17(31-21)32-7-5-25-6-8-32)29-19-13-3-1-12(2-4-13)18(19)23(33)34/h9-13,18-19,25H,1-8H2,(H,26,27)(H,33,34)(H,29,30,31)/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-piperazin-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-piperazin-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 482.98 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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-piperazin-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146505153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).