(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride

C21H18ClFN6O2S — CID 155539276

IUPAC(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12
InChIInChI=1S/C21H17FN6O2S.ClH/c22-11-7-13-16(27-28-17(13)23-8-11)19-25-18(12-5-6-31-20(12)26-19)24-15-10-3-1-9(2-4-10)14(15)21(29)30;/h1,3,5-10,14-15H,2,4H2,(H,29,30)(H,23,27,28)(H,24,25,26);1H/t9?,10?,14-,15-;/m0./s1
InChIKeyFBKNNYXNUAZBCF-YJCHSCJXSA-N
MW472.93 g/mol
LogP4.27
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride

(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride (PubChem CID 155539276) has the molecular formula C21H18ClFN6O2S and a molecular weight of 472.93 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
PubChem CID155539276
Molecular FormulaC21H18ClFN6O2S
Molecular Weight472.93 g/mol
Exact Mass472.09
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12
InChIInChI=1S/C21H17FN6O2S.ClH/c22-11-7-13-16(27-28-17(13)23-8-11)19-25-18(12-5-6-31-20(12)26-19)24-15-10-3-1-9(2-4-10)14(15)21(29)30;/h1,3,5-10,14-15H,2,4H2,(H,29,30)(H,23,27,28)(H,24,25,26);1H/t9?,10?,14-,15-;/m0./s1
InChIKeyFBKNNYXNUAZBCF-YJCHSCJXSA-N
XLogP4.27
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride 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)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride (CID 155539276) is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The InChIKey is FBKNNYXNUAZBCF-YJCHSCJXSA-N. The full InChI is InChI=1S/C21H17FN6O2S.ClH/c22-11-7-13-16(27-28-17(13)23-8-11)19-25-18(12-5-6-31-20(12)26-19)24-15-10-3-1-9(2-4-10)14(15)21(29)30;/h1,3,5-10,14-15H,2,4H2,(H,29,30)(H,23,27,28)(H,24,25,26);1H/t9?,10?,14-,15-;/m0./s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride has a molecular weight of 472.93 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 155539276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).