3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C20H25N9 — CID 166773924

About 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 166773924) has the molecular formula C20H25N9 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• PubChem CID: 166773924
• Molecular Formula: C20H25N9
• Molecular Weight: 391.48 g/mol
• Exact Mass: 391.22
• IUPAC Name: 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• SMILES: Cc1cc(Nc2nc(NC3CC4CC[C@@H](C3)N4CCC#N)cc3[nH]cnc23)n[nH]1
• InChI: InChI=1S/C20H25N9/c1-12-7-18(28-27-12)26-20-19-16(22-11-23-19)10-17(25-20)24-13-8-14-3-4-15(9-13)29(14)6-2-5-21/h7,10-11,13-15H,2-4,6,8-9H2,1H3,(H,22,23)(H3,24,25,26,27,28)/t13?,14-,15?/m0/s1
• InChIKey: GHSXKSSVBJVKEX-SLTAFYQDSA-N
• XLogP: 3.05
• TPSA: 121.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.48
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 166773924) is 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

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

The canonical SMILES for 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CC[C@@H](C3)N4CCC#N)cc3[nH]cnc23)n[nH]1.

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

The InChIKey is GHSXKSSVBJVKEX-SLTAFYQDSA-N. The full InChI is InChI=1S/C20H25N9/c1-12-7-18(28-27-12)26-20-19-16(22-11-23-19)10-17(25-20)24-13-8-14-3-4-15(9-13)29(14)6-2-5-21/h7,10-11,13-15H,2-4,6,8-9H2,1H3,(H,22,23)(H3,24,25,26,27,28)/t13?,14-,15?/m0/s1.

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

3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 391.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 166773924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).