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

C24H26ClN7O2 — CID 135136872

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)n1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(Cl)nc34)nc21
InChIInChI=1S/C24H26ClN7O2/c1-11(2)32-8-7-14-20(29-18-13-5-3-12(4-6-13)17(18)24(33)34)30-21(31-23(14)32)15-9-26-22-19(15)28-16(25)10-27-22/h7-13,17-18H,3-6H2,1-2H3,(H,26,27)(H,33,34)(H,29,30,31)/t12?,13?,17-,18-/m0/s1
InChIKeyDKEVSUBCJMECIX-YCWMGOOZSA-N
MW479.97 g/mol
LogP4.91
Rot. Bonds5

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-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)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136872) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-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)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136872
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)n1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(Cl)nc34)nc21
InChIInChI=1S/C24H26ClN7O2/c1-11(2)32-8-7-14-20(29-18-13-5-3-12(4-6-13)17(18)24(33)34)30-21(31-23(14)32)15-9-26-22-19(15)28-16(25)10-27-22/h7-13,17-18H,3-6H2,1-2H3,(H,26,27)(H,33,34)(H,29,30,31)/t12?,13?,17-,18-/m0/s1
InChIKeyDKEVSUBCJMECIX-YCWMGOOZSA-N
XLogP4.91
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]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 (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-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)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136872) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-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)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-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)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)n1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(Cl)nc34)nc21.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is DKEVSUBCJMECIX-YCWMGOOZSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-11(2)32-8-7-14-20(29-18-13-5-3-12(4-6-13)17(18)24(33)34)30-21(31-23(14)32)15-9-26-22-19(15)28-16(25)10-27-22/h7-13,17-18H,3-6H2,1-2H3,(H,26,27)(H,33,34)(H,29,30,31)/t12?,13?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-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)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 479.97 g/mol, XLogP of 4.91, 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)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).