2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole

C26H24FN7O3S2 — CID 164850988

About 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole

2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole (PubChem CID 164850988) has the molecular formula C26H24FN7O3S2 and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole
• PubChem CID: 164850988
• Molecular Formula: C26H24FN7O3S2
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.14
• IUPAC Name: 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole
• SMILES: Cc1csc(C2(CN)C3CCN(c4cnc5c(-c6ccc(OS(=O)(=O)F)c7ccccc67)[nH]nc5n4)CC32)n1
• InChI: InChI=1S/C26H24FN7O3S2/c1-14-12-38-25(30-14)26(13-28)18-8-9-34(11-19(18)26)21-10-29-23-22(32-33-24(23)31-21)17-6-7-20(37-39(27,35)36)16-5-3-2-4-15(16)17/h2-7,10,12,18-19H,8-9,11,13,28H2,1H3,(H,31,32,33)
• InChIKey: XPMFXARFHZXHDF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 139.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole?

The IUPAC name of 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole (CID 164850988) is 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole.

What is the SMILES notation for 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole?

The canonical SMILES for 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole is Cc1csc(C2(CN)C3CCN(c4cnc5c(-c6ccc(OS(=O)(=O)F)c7ccccc67)[nH]nc5n4)CC32)n1.

What is the InChIKey of 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole?

The InChIKey is XPMFXARFHZXHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3S2/c1-14-12-38-25(30-14)26(13-28)18-8-9-34(11-19(18)26)21-10-29-23-22(32-33-24(23)31-21)17-6-7-20(37-39(27,35)36)16-5-3-2-4-15(16)17/h2-7,10,12,18-19H,8-9,11,13,28H2,1H3,(H,31,32,33).

What are the key properties of 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole?

2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole has a molecular weight of 565.66 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(aminomethyl)-3-[3-(4-fluorosulfonyloxynaphthalen-1-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 164850988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).