ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

C22H28N6O2 — CID 133443111

IUPACethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCC(CNc2cccc(C)n2)C1
InChIInChI=1S/C22H28N6O2/c1-5-30-22(29)17-12-24-21-19(15(3)26-27(21)4)20(17)28-10-9-16(13-28)11-23-18-8-6-7-14(2)25-18/h6-8,12,16H,5,9-11,13H2,1-4H3,(H,23,25)
InChIKeyGTKHYVJSZWWKAJ-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.10
Rot. Bonds6

About ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133443111) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133443111
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Nameethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCC(CNc2cccc(C)n2)C1
InChIInChI=1S/C22H28N6O2/c1-5-30-22(29)17-12-24-21-19(15(3)26-27(21)4)20(17)28-10-9-16(13-28)11-23-18-8-6-7-14(2)25-18/h6-8,12,16H,5,9-11,13H2,1-4H3,(H,23,25)
InChIKeyGTKHYVJSZWWKAJ-UHFFFAOYSA-N
XLogP3.10
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-anilinopiperidin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456924
ethyl 4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458386
ethyl 4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457825
ethyl 1,3-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442414
ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457767
ethyl 1,3-dimethyl-4-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457668
6-methyl-N-[[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 75455220
6-methyl-N-[[(3R)-1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 97351953
ethyl 4-(cyclopropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 66733175
ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442604
ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466538
ethyl 1,3-dimethyl-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456868

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 133443111) is ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCC(CNc2cccc(C)n2)C1.
What is the InChIKey of ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GTKHYVJSZWWKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-5-30-22(29)17-12-24-21-19(15(3)26-27(21)4)20(17)28-10-9-16(13-28)11-23-18-8-6-7-14(2)25-18/h6-8,12,16H,5,9-11,13H2,1-4H3,(H,23,25).
What are the key properties of ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 408.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133443111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).