3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile

C25H31N9 — CID 146645218

About 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile

3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile (PubChem CID 146645218) has the molecular formula C25H31N9 and a molecular weight of 457.59 g/mol. Its IUPAC name is 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile
• PubChem CID: 146645218
• Molecular Formula: C25H31N9
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.27
• IUPAC Name: 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile
• SMILES: Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4C3CN(CCC#N)C3)n2)n[nH]1
• InChI: InChI=1S/C25H31N9/c1-16-10-24(32-31-16)29-23-13-22-21(4-2-8-27-22)25(30-23)28-17-11-18-5-6-19(12-17)34(18)20-14-33(15-20)9-3-7-26/h2,4,8,10,13,17-20H,3,5-6,9,11-12,14-15H2,1H3,(H3,28,29,30,31,32)/t17?,18-,19+
• InChIKey: AILINXDCOITJOW-YQQQUEKLSA-N
• XLogP: 3.41
• TPSA: 108.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile?

The IUPAC name of 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile (CID 146645218) is 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile is Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4C3CN(CCC#N)C3)n2)n[nH]1.

What is the InChIKey of 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile?

The InChIKey is AILINXDCOITJOW-YQQQUEKLSA-N. The full InChI is InChI=1S/C25H31N9/c1-16-10-24(32-31-16)29-23-13-22-21(4-2-8-27-22)25(30-23)28-17-11-18-5-6-19(12-17)34(18)20-14-33(15-20)9-3-7-26/h2,4,8,10,13,17-20H,3,5-6,9,11-12,14-15H2,1H3,(H3,28,29,30,31,32)/t17?,18-,19+.

What are the key properties of 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile?

3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile has a molecular weight of 457.59 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile is sourced from PubChem (CID 146645218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).