(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C21H19FN6O2 — CID 155568031

IUPAC(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1cnc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C21H19FN6O2/c22-12-5-13-14(7-24-18(13)23-6-12)19-25-8-15-20(27-19)28(9-26-15)17-11-3-1-10(2-4-11)16(17)21(29)30/h5-11,16-17H,1-4H2,(H,23,24)(H,29,30)/t10?,11?,16-,17-/m0/s1
InChIKeyRSBRJNASPIIEKH-VOGSPBGVSA-N
MW406.42 g/mol
LogP3.57
Rot. Bonds3

About (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155568031) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155568031
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1cnc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C21H19FN6O2/c22-12-5-13-14(7-24-18(13)23-6-12)19-25-8-15-20(27-19)28(9-26-15)17-11-3-1-10(2-4-11)16(17)21(29)30/h5-11,16-17H,1-4H2,(H,23,24)(H,29,30)/t10?,11?,16-,17-/m0/s1
InChIKeyRSBRJNASPIIEKH-VOGSPBGVSA-N
XLogP3.57
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155568031) is (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1cnc2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is RSBRJNASPIIEKH-VOGSPBGVSA-N. The full InChI is InChI=1S/C21H19FN6O2/c22-12-5-13-14(7-24-18(13)23-6-12)19-25-8-15-20(27-19)28(9-26-15)17-11-3-1-10(2-4-11)16(17)21(29)30/h5-11,16-17H,1-4H2,(H,23,24)(H,29,30)/t10?,11?,16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155568031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).