2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine

C21H27N5O — CID 92561368

IUPAC2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
SMILESCOc1c(C)cccc1CN1CC[C@H](c2nn(CCN)c3ncccc23)C1
InChIInChI=1S/C21H27N5O/c1-15-5-3-6-17(20(15)27-2)14-25-11-8-16(13-25)19-18-7-4-10-23-21(18)26(24-19)12-9-22/h3-7,10,16H,8-9,11-14,22H2,1-2H3/t16-/m0/s1
InChIKeyIMFLOVSBJUANCL-INIZCTEOSA-N
MW365.48 g/mol
LogP2.70
Rot. Bonds6

About 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine

2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine (PubChem CID 92561368) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
PubChem CID92561368
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
SMILESCOc1c(C)cccc1CN1CC[C@H](c2nn(CCN)c3ncccc23)C1
InChIInChI=1S/C21H27N5O/c1-15-5-3-6-17(20(15)27-2)14-25-11-8-16(13-25)19-18-7-4-10-23-21(18)26(24-19)12-9-22/h3-7,10,16H,8-9,11-14,22H2,1-2H3/t16-/m0/s1
InChIKeyIMFLOVSBJUANCL-INIZCTEOSA-N
XLogP2.70
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92594575
2-[3-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 110242216
2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92580391
N-[2-[3-[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242181
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595447
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
N-[2-[3-[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550533
N,N-dimethyl-2-[3-[(3R)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92560814
2-[3-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]-N,N-dimethylethanamine
CID 92558658
N-[2-[3-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550531

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The IUPAC name of 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine (CID 92561368) is 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The canonical SMILES for 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine is COc1c(C)cccc1CN1CC[C@H](c2nn(CCN)c3ncccc23)C1.
What is the InChIKey of 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The InChIKey is IMFLOVSBJUANCL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-5-3-6-17(20(15)27-2)14-25-11-8-16(13-25)19-18-7-4-10-23-21(18)26(24-19)12-9-22/h3-7,10,16H,8-9,11-14,22H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine has a molecular weight of 365.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine is sourced from PubChem (CID 92561368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).