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

C21H22FN5O2 — CID 161439586

IUPACmethyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C21H22FN5O2/c1-29-21(28)17-12-4-2-11(3-5-12)15(17)9-14-6-7-23-20(25-14)18-16-8-13(22)10-24-19(16)27-26-18/h6-8,10-12,15,17H,2-5,9H2,1H3,(H,24,26,27)/t11?,12?,15-,17-/m1/s1
InChIKeyHHPOGQLMTMPUCM-LRBMDJJVSA-N
MW395.44 g/mol
LogP3.32
Rot. Bonds4

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

methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 161439586) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID161439586
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Namemethyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C21H22FN5O2/c1-29-21(28)17-12-4-2-11(3-5-12)15(17)9-14-6-7-23-20(25-14)18-16-8-13(22)10-24-19(16)27-26-18/h6-8,10-12,15,17H,2-5,9H2,1H3,(H,24,26,27)/t11?,12?,15-,17-/m1/s1
InChIKeyHHPOGQLMTMPUCM-LRBMDJJVSA-N
XLogP3.32
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160729133
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160583493
3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158872793
ethyl (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117430
3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158172613
3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
CID 157498812
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 157393308
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide
CID 167449462
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
CID 158898336

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 161439586) is methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.
What is the InChIKey of methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HHPOGQLMTMPUCM-LRBMDJJVSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-29-21(28)17-12-4-2-11(3-5-12)15(17)9-14-6-7-23-20(25-14)18-16-8-13(22)10-24-19(16)27-26-18/h6-8,10-12,15,17H,2-5,9H2,1H3,(H,24,26,27)/t11?,12?,15-,17-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 161439586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).