[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone

C21H25N5O3 — CID 92594708

IUPAC[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-28-15-5-6-16(18(12-15)29-2)21(27)25-10-7-14(13-25)19-17-4-3-9-23-20(17)26(24-19)11-8-22/h3-6,9,12,14H,7-8,10-11,13,22H2,1-2H3/t14-/m1/s1
InChIKeyWDZTXIFLTBFWAV-CQSZACIVSA-N
MW395.46 g/mol
LogP2.04
Rot. Bonds6

About [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone

[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 92594708) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID92594708
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-28-15-5-6-16(18(12-15)29-2)21(27)25-10-7-14(13-25)19-17-4-3-9-23-20(17)26(24-19)11-8-22/h3-6,9,12,14H,7-8,10-11,13,22H2,1-2H3/t14-/m1/s1
InChIKeyWDZTXIFLTBFWAV-CQSZACIVSA-N
XLogP2.04
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110242194
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595447
2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92594575
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92597470
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 92558770
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 92572077
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 92552138
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 110242237
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 92560263
2-[3-[(3R)-1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92600530
(2-methoxyphenyl)-[3-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 110237545

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 92594708) is [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)c(OC)c1.
What is the InChIKey of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is WDZTXIFLTBFWAV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-28-15-5-6-16(18(12-15)29-2)21(27)25-10-7-14(13-25)19-17-4-3-9-23-20(17)26(24-19)11-8-22/h3-6,9,12,14H,7-8,10-11,13,22H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 395.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 92594708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).