3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C19H23N9 — CID 158669112

About 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 158669112) has the molecular formula C19H23N9 and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• PubChem CID: 158669112
• Molecular Formula: C19H23N9
• Molecular Weight: 377.46 g/mol
• Exact Mass: 377.21
• IUPAC Name: 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• SMILES: Cc1cc(Nc2cnc3cnn(C4C[C@H]5CC[C@@H](C4)N5CCC#N)c3n2)n[nH]1
• InChI: InChI=1S/C19H23N9/c1-12-7-17(26-25-12)23-18-11-21-16-10-22-28(19(16)24-18)15-8-13-3-4-14(9-15)27(13)6-2-5-20/h7,10-11,13-15H,2-4,6,8-9H2,1H3,(H2,23,24,25,26)/t13-,14+,15?
• InChIKey: IDSONBCCFUBJNC-YIONKMFJSA-N
• XLogP: 2.68
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.46
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The IUPAC name of 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 158669112) is 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

What is the SMILES notation for 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The canonical SMILES for 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cnc3cnn(C4C[C@H]5CC[C@@H](C4)N5CCC#N)c3n2)n[nH]1.

What is the InChIKey of 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The InChIKey is IDSONBCCFUBJNC-YIONKMFJSA-N. The full InChI is InChI=1S/C19H23N9/c1-12-7-17(26-25-12)23-18-11-21-16-10-22-28(19(16)24-18)15-8-13-3-4-14(9-15)27(13)6-2-5-20/h7,10-11,13-15H,2-4,6,8-9H2,1H3,(H2,23,24,25,26)/t13-,14+,15?.

What are the key properties of 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 377.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 158669112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).