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

C21H26N6O2 — CID 92601594

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

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 92601594) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• PubChem CID: 92601594
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• SMILES: COc1ccccc1CCC(=O)N1CC[C@H](c2nn(CCN)c3nccnc23)C1
• InChI: InChI=1S/C21H26N6O2/c1-29-17-5-3-2-4-15(17)6-7-18(28)26-12-8-16(14-26)19-20-21(24-11-10-23-20)27(25-19)13-9-22/h2-5,10-11,16H,6-9,12-14,22H2,1H3/t16-/m0/s1
• InChIKey: USTNVJTUGVVNAQ-INIZCTEOSA-N
• XLogP: 1.74
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3-(2-methoxyphenyl)propan-1-one?

The IUPAC name of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 92601594) is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

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

The canonical SMILES for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CC[C@H](c2nn(CCN)c3nccnc23)C1.

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

The InChIKey is USTNVJTUGVVNAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-29-17-5-3-2-4-15(17)6-7-18(28)26-12-8-16(14-26)19-20-21(24-11-10-23-20)27(25-19)13-9-22/h2-5,10-11,16H,6-9,12-14,22H2,1H3/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]-3-(2-methoxyphenyl)propan-1-one?

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 92601594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).