[3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C25H24N8O — CID 164850774

About [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850774) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

• Compound Name: [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164850774
• Molecular Formula: C25H24N8O
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.21
• IUPAC Name: [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: Cc1cc(C2(CN)C3CCN(c4cnc5c(-c6cccc7cnccc67)[nH]nc5n4)CC32)no1
• InChI: InChI=1S/C25H24N8O/c1-14-9-20(32-34-14)25(13-26)18-6-8-33(12-19(18)25)21-11-28-23-22(30-31-24(23)29-21)17-4-2-3-15-10-27-7-5-16(15)17/h2-5,7,9-11,18-19H,6,8,12-13,26H2,1H3,(H,29,30,31)
• InChIKey: VJBHXVYNVCCCDE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 122.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The IUPAC name of [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850774) is [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

What is the SMILES notation for [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The canonical SMILES for [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc(C2(CN)C3CCN(c4cnc5c(-c6cccc7cnccc67)[nH]nc5n4)CC32)no1.

What is the InChIKey of [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The InChIKey is VJBHXVYNVCCCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O/c1-14-9-20(32-34-14)25(13-26)18-6-8-33(12-19(18)25)21-11-28-23-22(30-31-24(23)29-21)17-4-2-3-15-10-27-7-5-16(15)17/h2-5,7,9-11,18-19H,6,8,12-13,26H2,1H3,(H,29,30,31).

What are the key properties of [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

[3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 452.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-isoquinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).