(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one

C22H27N5O — CID 92556502

IUPAC(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@H](C)C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1
InChIInChI=1S/C22H27N5O/c1-15-5-7-17(8-6-15)16(2)22(28)26-12-9-18(14-26)20-19-4-3-11-24-21(19)27(25-20)13-10-23/h3-8,11,16,18H,9-10,12-14,23H2,1-2H3/t16-,18+/m0/s1
InChIKeyYCHAUCWKSIGHSZ-FUHWJXTLSA-N
MW377.49 g/mol
LogP2.82
Rot. Bonds5

About (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one

(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one (PubChem CID 92556502) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
PubChem CID92556502
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@H](C)C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1
InChIInChI=1S/C22H27N5O/c1-15-5-7-17(8-6-15)16(2)22(28)26-12-9-18(14-26)20-19-4-3-11-24-21(19)27(25-20)13-10-23/h3-8,11,16,18H,9-10,12-14,23H2,1-2H3/t16-,18+/m0/s1
InChIKeyYCHAUCWKSIGHSZ-FUHWJXTLSA-N
XLogP2.82
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
[(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
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 92560263
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110242194
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 110242237
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 92558770
N-[2-[3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242183
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595447
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 92594708
1-[(2R)-1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 92550963
1-[1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 110242149

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one?
The IUPAC name of (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) is (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one is Cc1ccc([C@H](C)C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1.
What is the InChIKey of (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one?
The InChIKey is YCHAUCWKSIGHSZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-5-7-17(8-6-15)16(2)22(28)26-12-9-18(14-26)20-19-4-3-11-24-21(19)27(25-20)13-10-23/h3-8,11,16,18H,9-10,12-14,23H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one?
(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one has a molecular weight of 377.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 92556502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).