2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine

C21H27N5O2 — CID 92594575

IUPAC2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
SMILESCOc1ccc(OC)c(CN2CC[C@@H](c3nn(CCN)c4ncccc34)C2)c1
InChIInChI=1S/C21H27N5O2/c1-27-17-5-6-19(28-2)16(12-17)14-25-10-7-15(13-25)20-18-4-3-9-23-21(18)26(24-20)11-8-22/h3-6,9,12,15H,7-8,10-11,13-14,22H2,1-2H3/t15-/m1/s1
InChIKeyLJEQIUKSHXBMGX-OAHLLOKOSA-N
MW381.48 g/mol
LogP2.40
Rot. Bonds7

About 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine

2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine (PubChem CID 92594575) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
PubChem CID92594575
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
SMILESCOc1ccc(OC)c(CN2CC[C@@H](c3nn(CCN)c4ncccc34)C2)c1
InChIInChI=1S/C21H27N5O2/c1-27-17-5-6-19(28-2)16(12-17)14-25-10-7-15(13-25)20-18-4-3-9-23-21(18)26(24-20)11-8-22/h3-6,9,12,15H,7-8,10-11,13-14,22H2,1-2H3/t15-/m1/s1
InChIKeyLJEQIUKSHXBMGX-OAHLLOKOSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(3R)-1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92600530
2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92561368
[(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]-2-(4-methoxyphenyl)ethanone
CID 92595447
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92597470
N-[2-[3-[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242181
2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92580391
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110242194
2-[3-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 110242216
[(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
N-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 172891896

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The IUPAC name of 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine (CID 92594575) is 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The canonical SMILES for 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine is COc1ccc(OC)c(CN2CC[C@@H](c3nn(CCN)c4ncccc34)C2)c1.
What is the InChIKey of 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The InChIKey is LJEQIUKSHXBMGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-27-17-5-6-19(28-2)16(12-17)14-25-10-7-15(13-25)20-18-4-3-9-23-21(18)26(24-20)11-8-22/h3-6,9,12,15H,7-8,10-11,13-14,22H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine has a molecular weight of 381.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine is sourced from PubChem (CID 92594575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).