3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C23H23ClN6O2 — CID 158829386

IUPAC3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1ccc2c(CC3C4CCC(CC4)C3C(=O)O)nc(-c3[nH]nc4ncc(Cl)cc34)nc21
InChIInChI=1S/C23H23ClN6O2/c1-30-7-6-14-17(9-15-11-2-4-12(5-3-11)18(15)23(31)32)26-21(27-22(14)30)19-16-8-13(24)10-25-20(16)29-28-19/h6-8,10-12,15,18H,2-5,9H2,1H3,(H,31,32)(H,25,28,29)
InChIKeyIWVWEVAQBHBCQR-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.24
Rot. Bonds4

About 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158829386) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID158829386
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1ccc2c(CC3C4CCC(CC4)C3C(=O)O)nc(-c3[nH]nc4ncc(Cl)cc34)nc21
InChIInChI=1S/C23H23ClN6O2/c1-30-7-6-14-17(9-15-11-2-4-12(5-3-11)18(15)23(31)32)26-21(27-22(14)30)19-16-8-13(24)10-25-20(16)29-28-19/h6-8,10-12,15,18H,2-5,9H2,1H3,(H,31,32)(H,25,28,29)
InChIKeyIWVWEVAQBHBCQR-UHFFFAOYSA-N
XLogP4.24
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid 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
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
5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine
CID 160873002
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135218088
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-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155239607
(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
2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine
CID 157352088
5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 159837560
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(dicyclopropylamino)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135218071
4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine
CID 159776890
5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine
CID 161012562

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158829386) is 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1ccc2c(CC3C4CCC(CC4)C3C(=O)O)nc(-c3[nH]nc4ncc(Cl)cc34)nc21.
What is the InChIKey of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IWVWEVAQBHBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-30-7-6-14-17(9-15-11-2-4-12(5-3-11)18(15)23(31)32)26-21(27-22(14)30)19-16-8-13(24)10-25-20(16)29-28-19/h6-8,10-12,15,18H,2-5,9H2,1H3,(H,31,32)(H,25,28,29).
What are the key properties of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 450.93 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158829386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).