[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone

C21H26N6O2 — CID 92593134

IUPAC[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
SMILESCCOCc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4nccnc34)C2)cc1
InChIInChI=1S/C21H26N6O2/c1-2-29-14-15-3-5-16(6-4-15)21(28)26-11-7-17(13-26)18-19-20(24-10-9-23-19)27(25-18)12-8-22/h3-6,9-10,17H,2,7-8,11-14,22H2,1H3/t17-/m1/s1
InChIKeyULEZHXHFFCEZCS-QGZVFWFLSA-N
MW394.48 g/mol
LogP1.95
Rot. Bonds7

About [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone

[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone (PubChem CID 92593134) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
PubChem CID92593134
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
SMILESCCOCc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4nccnc34)C2)cc1
InChIInChI=1S/C21H26N6O2/c1-2-29-14-15-3-5-16(6-4-15)21(28)26-11-7-17(13-26)18-19-20(24-10-9-23-19)27(25-18)12-8-22/h3-6,9-10,17H,2,7-8,11-14,22H2,1H3/t17-/m1/s1
InChIKeyULEZHXHFFCEZCS-QGZVFWFLSA-N
XLogP1.95
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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]pyrazin-3-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110242409
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 92596278
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-cyclopentylpropan-1-one
CID 92577940
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92601594
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110242447
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
CID 110242456
(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 92550953
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 92558770
2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
CID 92581182
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 95851358
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95851356

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone (CID 92593134) is [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone is CCOCc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4nccnc34)C2)cc1.
What is the InChIKey of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The InChIKey is ULEZHXHFFCEZCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-2-29-14-15-3-5-16(6-4-15)21(28)26-11-7-17(13-26)18-19-20(24-10-9-23-19)27(25-18)12-8-22/h3-6,9-10,17H,2,7-8,11-14,22H2,1H3/t17-/m1/s1.
What are the key properties of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone has a molecular weight of 394.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone is sourced from PubChem (CID 92593134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).