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

C20H23FN6O — CID 110242447

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

1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 110242447) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• PubChem CID: 110242447
• Molecular Formula: C20H23FN6O
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.19
• IUPAC Name: 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• SMILES: NCCn1nc(C2CCN(C(=O)CCc3ccccc3F)C2)c2nccnc21
• InChI: InChI=1S/C20H23FN6O/c21-16-4-2-1-3-14(16)5-6-17(28)26-11-7-15(13-26)18-19-20(24-10-9-23-19)27(25-18)12-8-22/h1-4,9-10,15H,5-8,11-13,22H2
• InChIKey: LMDLTXPAIPZTPH-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?

The IUPAC name of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (CID 110242447) is 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.

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

The canonical SMILES for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is NCCn1nc(C2CCN(C(=O)CCc3ccccc3F)C2)c2nccnc21.

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

The InChIKey is LMDLTXPAIPZTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c21-16-4-2-1-3-14(16)5-6-17(28)26-11-7-15(13-26)18-19-20(24-10-9-23-19)27(25-18)12-8-22/h1-4,9-10,15H,5-8,11-13,22H2.

What are the key properties of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?

1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 382.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 110242447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).