methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C20H20F2N6O2 — CID 57385624

IUPACmethyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F
InChIInChI=1S/C20H20F2N6O2/c1-30-20(29)14-9-2-4-10(5-3-9)15(14)25-18-13(22)8-24-19(26-18)16-12-6-11(21)7-23-17(12)28-27-16/h6-10,14-15H,2-5H2,1H3,(H,23,27,28)(H,24,25,26)/t9?,10?,14-,15-/m0/s1
InChIKeyFJMKMSVQJCFKRI-BYYDDPFNSA-N
MW414.42 g/mol
LogP3.08
Rot. Bonds4

About methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57385624) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID57385624
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Namemethyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F
InChIInChI=1S/C20H20F2N6O2/c1-30-20(29)14-9-2-4-10(5-3-9)15(14)25-18-13(22)8-24-19(26-18)16-12-6-11(21)7-23-17(12)28-27-16/h6-10,14-15H,2-5H2,1H3,(H,23,27,28)(H,24,25,26)/t9?,10?,14-,15-/m0/s1
InChIKeyFJMKMSVQJCFKRI-BYYDDPFNSA-N
XLogP3.08
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

Pimodivir
CID 67286591
(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
(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]octane-2-carboxylic acid
CID 135217926
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155510680
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155535392
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303870
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145402050
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155280053
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
CID 118728825
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 155513662
(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155514359

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 57385624) is methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F.
What is the InChIKey of methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is FJMKMSVQJCFKRI-BYYDDPFNSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-30-20(29)14-9-2-4-10(5-3-9)15(14)25-18-13(22)8-24-19(26-18)16-12-6-11(21)7-23-17(12)28-27-16/h6-10,14-15H,2-5H2,1H3,(H,23,27,28)(H,24,25,26)/t9?,10?,14-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57385624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).