(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H23FN6O3S — CID 135217929

IUPAC(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C27H23FN6O3S/c28-15-10-16-24(33-34-25(16)29-12-15)26-30-17(18-7-8-19(37-18)20-2-1-9-38-20)11-21(32-26)31-23-14-5-3-13(4-6-14)22(23)27(35)36/h1-2,7-14,22-23H,3-6H2,(H,35,36)(H,29,33,34)(H,30,31,32)/t13?,14?,22-,23-/m0/s1
InChIKeyBJWAMPGWKFEFLH-HCDLFWKWSA-N
MW530.59 g/mol
LogP5.84
Rot. Bonds6

About (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135217929) has the molecular formula C27H23FN6O3S and a molecular weight of 530.59 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135217929
Molecular FormulaC27H23FN6O3S
Molecular Weight530.59 g/mol
Exact Mass530.15
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C27H23FN6O3S/c28-15-10-16-24(33-34-25(16)29-12-15)26-30-17(18-7-8-19(37-18)20-2-1-9-38-20)11-21(32-26)31-23-14-5-3-13(4-6-14)22(23)27(35)36/h1-2,7-14,22-23H,3-6H2,(H,35,36)(H,29,33,34)(H,30,31,32)/t13?,14?,22-,23-/m0/s1
InChIKeyBJWAMPGWKFEFLH-HCDLFWKWSA-N
XLogP5.84
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)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-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135217929) is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BJWAMPGWKFEFLH-HCDLFWKWSA-N. The full InChI is InChI=1S/C27H23FN6O3S/c28-15-10-16-24(33-34-25(16)29-12-15)26-30-17(18-7-8-19(37-18)20-2-1-9-38-20)11-21(32-26)31-23-14-5-3-13(4-6-14)22(23)27(35)36/h1-2,7-14,22-23H,3-6H2,(H,35,36)(H,29,33,34)(H,30,31,32)/t13?,14?,22-,23-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135217929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).