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

C20H24N6O — CID 92557578

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

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 92557578) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
• PubChem CID: 92557578
• Molecular Formula: C20H24N6O
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.20
• IUPAC Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
• SMILES: Cc1ccc(CC(=O)N2CC[C@H](c3nn(CCN)c4nccnc34)C2)cc1
• InChI: InChI=1S/C20H24N6O/c1-14-2-4-15(5-3-14)12-17(27)25-10-6-16(13-25)18-19-20(23-9-8-22-19)26(24-18)11-7-21/h2-5,8-9,16H,6-7,10-13,21H2,1H3/t16-/m0/s1
• InChIKey: SECABUCIZQVPMM-INIZCTEOSA-N
• XLogP: 1.65
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (CID 92557578) is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)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-methylphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=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-methylphenyl)ethanone?

The InChIKey is SECABUCIZQVPMM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14-2-4-15(5-3-14)12-17(27)25-10-6-16(13-25)18-19-20(23-9-8-22-19)26(24-18)11-7-21/h2-5,8-9,16H,6-7,10-13,21H2,1H3/t16-/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-methylphenyl)ethanone?

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 364.45 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenyl)ethanone is sourced from PubChem (CID 92557578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).