3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile

C26H32N8O — CID 169422811

About 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile

3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile (PubChem CID 169422811) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile.

Molecular Properties

• Compound Name: 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile
• PubChem CID: 169422811
• Molecular Formula: C26H32N8O
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.27
• IUPAC Name: 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile
• SMILES: Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)CC(C)CC#N)n2)n[nH]1
• InChI: InChI=1S/C26H32N8O/c1-16(8-9-27)11-25(35)34-19-5-3-6-20(34)14-18(13-19)29-26-21-7-4-10-28-22(21)15-23(31-26)30-24-12-17(2)32-33-24/h4,7,10,12,15-16,18-20H,3,5-6,8,11,13-14H2,1-2H3,(H3,29,30,31,32,33)/t16?,18?,19-,20+
• InChIKey: XSBGGDOTJFDZQT-WHUJAJFLSA-N
• XLogP: 4.67
• TPSA: 122.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile?

The IUPAC name of 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile (CID 169422811) is 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile.

What is the SMILES notation for 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile?

The canonical SMILES for 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile is Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)CC(C)CC#N)n2)n[nH]1.

What is the InChIKey of 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile?

The InChIKey is XSBGGDOTJFDZQT-WHUJAJFLSA-N. The full InChI is InChI=1S/C26H32N8O/c1-16(8-9-27)11-25(35)34-19-5-3-6-20(34)14-18(13-19)29-26-21-7-4-10-28-22(21)15-23(31-26)30-24-12-17(2)32-33-24/h4,7,10,12,15-16,18-20H,3,5-6,8,11,13-14H2,1-2H3,(H3,29,30,31,32,33)/t16?,18?,19-,20+.

What are the key properties of 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile?

3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile has a molecular weight of 472.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-5-oxopentanenitrile is sourced from PubChem (CID 169422811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).