(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

C23H26ClN7O3 — CID 146505106

IUPAC(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCOCC2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H26ClN7O3/c24-15-11-26-22-20(27-15)14(10-25-22)21-29-16(9-17(30-21)31-5-7-34-8-6-31)28-19-13-3-1-12(2-4-13)18(19)23(32)33/h9-13,18-19H,1-8H2,(H,25,26)(H,32,33)(H,28,29,30)/t12?,13?,18-,19-/m0/s1
InChIKeyLPTRQAKHSRWJEG-IBYVOGSZSA-N
MW483.96 g/mol
LogP3.21
Rot. Bonds5

About (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

(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 (PubChem CID 146505106) has the molecular formula C23H26ClN7O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146505106
Molecular FormulaC23H26ClN7O3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC Name(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCOCC2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C23H26ClN7O3/c24-15-11-26-22-20(27-15)14(10-25-22)21-29-16(9-17(30-21)31-5-7-34-8-6-31)28-19-13-3-1-12(2-4-13)18(19)23(32)33/h9-13,18-19H,1-8H2,(H,25,26)(H,32,33)(H,28,29,30)/t12?,13?,18-,19-/m0/s1
InChIKeyLPTRQAKHSRWJEG-IBYVOGSZSA-N
XLogP3.21
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCOCC2)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-morpholin-4-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LPTRQAKHSRWJEG-IBYVOGSZSA-N. The full InChI is InChI=1S/C23H26ClN7O3/c24-15-11-26-22-20(27-15)14(10-25-22)21-29-16(9-17(30-21)31-5-7-34-8-6-31)28-19-13-3-1-12(2-4-13)18(19)23(32)33/h9-13,18-19H,1-8H2,(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-morpholin-4-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-morpholin-4-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 483.96 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 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-morpholin-4-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146505106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).