(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one

C20H23FN6O2 — CID 92550953

IUPAC(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1cccc(F)c1)C(=O)N1CC[C@@H](c2nn(CCN)c3nccnc23)C1
InChIInChI=1S/C20H23FN6O2/c1-13(29-16-4-2-3-15(21)11-16)20(28)26-9-5-14(12-26)17-18-19(24-8-7-23-18)27(25-17)10-6-22/h2-4,7-8,11,13-14H,5-6,9-10,12,22H2,1H3/t13-,14-/m1/s1
InChIKeyTYELZKUGZVVYQU-ZIAGYGMSSA-N
MW398.44 g/mol
LogP1.71
Rot. Bonds6

About (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one

(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one (PubChem CID 92550953) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
PubChem CID92550953
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1cccc(F)c1)C(=O)N1CC[C@@H](c2nn(CCN)c3nccnc23)C1
InChIInChI=1S/C20H23FN6O2/c1-13(29-16-4-2-3-15(21)11-16)20(28)26-9-5-14(12-26)17-18-19(24-8-7-23-18)27(25-17)10-6-22/h2-4,7-8,11,13-14H,5-6,9-10,12,22H2,1H3/t13-,14-/m1/s1
InChIKeyTYELZKUGZVVYQU-ZIAGYGMSSA-N
XLogP1.71
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110242447
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 92596278
2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 110234161
1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 92606420
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-methylphenyl)ethanone
CID 92557578
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95851356
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-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-cyclopentylpropan-1-one
CID 92577940
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
CID 92593134
2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 110234151
2-(3-fluorophenyl)-N-[2-[3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
CID 95851345

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The IUPAC name of (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) is (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one is C[C@@H](Oc1cccc(F)c1)C(=O)N1CC[C@@H](c2nn(CCN)c3nccnc23)C1.
What is the InChIKey of (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The InChIKey is TYELZKUGZVVYQU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-13(29-16-4-2-3-15(21)11-16)20(28)26-9-5-14(12-26)17-18-19(24-8-7-23-18)27(25-17)10-6-22/h2-4,7-8,11,13-14H,5-6,9-10,12,22H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one has a molecular weight of 398.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one is sourced from PubChem (CID 92550953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).