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

C21H25N5O2 — CID 92595447

IUPAC1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1
InChIInChI=1S/C21H25N5O2/c1-28-17-6-4-15(5-7-17)13-19(27)25-11-8-16(14-25)20-18-3-2-10-23-21(18)26(24-20)12-9-22/h2-7,10,16H,8-9,11-14,22H2,1H3/t16-/m1/s1
InChIKeyVSBSKRLUFLLTHH-MRXNPFEDSA-N
MW379.46 g/mol
LogP1.96
Rot. Bonds6

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

1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 92595447) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID92595447
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1
InChIInChI=1S/C21H25N5O2/c1-28-17-6-4-15(5-7-17)13-19(27)25-11-8-16(14-25)20-18-3-2-10-23-21(18)26(24-20)12-9-22/h2-7,10,16H,8-9,11-14,22H2,1H3/t16-/m1/s1
InChIKeyVSBSKRLUFLLTHH-MRXNPFEDSA-N
XLogP1.96
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92597470
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 92594708
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 92552138
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110242194
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110242409
2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92594575
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 92596278
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557578
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one
CID 110242261
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 92560263
(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 92556502

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 92595447) is 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1.
What is the InChIKey of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is VSBSKRLUFLLTHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-17-6-4-15(5-7-17)13-19(27)25-11-8-16(14-25)20-18-3-2-10-23-21(18)26(24-20)12-9-22/h2-7,10,16H,8-9,11-14,22H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 379.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 92595447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).