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

C22H29N5O — CID 92580391

IUPAC2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
SMILESCC(C)Oc1cccc(CN2CC[C@H](c3nn(CCN)c4ncccc34)C2)c1
InChIInChI=1S/C22H29N5O/c1-16(2)28-19-6-3-5-17(13-19)14-26-11-8-18(15-26)21-20-7-4-10-24-22(20)27(25-21)12-9-23/h3-7,10,13,16,18H,8-9,11-12,14-15,23H2,1-2H3/t18-/m0/s1
InChIKeyXQVVDKBOMSTAGG-SFHVURJKSA-N
MW379.51 g/mol
LogP3.17
Rot. Bonds7

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

2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine (PubChem CID 92580391) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
PubChem CID92580391
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
SMILESCC(C)Oc1cccc(CN2CC[C@H](c3nn(CCN)c4ncccc34)C2)c1
InChIInChI=1S/C22H29N5O/c1-16(2)28-19-6-3-5-17(13-19)14-26-11-8-18(15-26)21-20-7-4-10-24-22(20)27(25-21)12-9-23/h3-7,10,13,16,18H,8-9,11-12,14-15,23H2,1-2H3/t18-/m0/s1
InChIKeyXQVVDKBOMSTAGG-SFHVURJKSA-N
XLogP3.17
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 110242216
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-[(3S)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92561368
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
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
N-[2-[3-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242171
(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
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]-cyclopentylmethanone
CID 92572077

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The IUPAC name of 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine (CID 92580391) is 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The canonical SMILES for 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine is CC(C)Oc1cccc(CN2CC[C@H](c3nn(CCN)c4ncccc34)C2)c1.
What is the InChIKey of 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
The InChIKey is XQVVDKBOMSTAGG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16(2)28-19-6-3-5-17(13-19)14-26-11-8-18(15-26)21-20-7-4-10-24-22(20)27(25-21)12-9-23/h3-7,10,13,16,18H,8-9,11-12,14-15,23H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine?
2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine has a molecular weight of 379.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine is sourced from PubChem (CID 92580391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).