1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone

C20H24N6O3 — CID 92596278

About 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 92596278) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
• PubChem CID: 92596278
• Molecular Formula: C20H24N6O3
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.19
• IUPAC Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
• SMILES: COc1ccc(OCC(=O)N2CC[C@H](c3nn(CCN)c4nccnc34)C2)cc1
• InChI: InChI=1S/C20H24N6O3/c1-28-15-2-4-16(5-3-15)29-13-17(27)25-10-6-14(12-25)18-19-20(23-9-8-22-19)26(24-18)11-7-21/h2-5,8-9,14H,6-7,10-13,21H2,1H3/t14-/m0/s1
• InChIKey: DOGXLQJZURVMGG-AWEZNQCLSA-N
• XLogP: 1.19
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone?

The IUPAC name of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 92596278) is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone.

What is the SMILES notation for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone?

The canonical SMILES for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CC[C@H](c3nn(CCN)c4nccnc34)C2)cc1.

What is the InChIKey of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone?

The InChIKey is DOGXLQJZURVMGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-28-15-2-4-16(5-3-15)29-13-17(27)25-10-6-14(12-25)18-19-20(23-9-8-22-19)26(24-18)11-7-21/h2-5,8-9,14H,6-7,10-13,21H2,1H3/t14-/m0/s1.

What are the key properties of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone?

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 396.45 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 92596278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).