3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C25H32N8 — CID 171457733

About 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 171457733) has the molecular formula C25H32N8 and a molecular weight of 444.59 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• PubChem CID: 171457733
• Molecular Formula: C25H32N8
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.27
• IUPAC Name: 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• SMILES: Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)nn1C(C)C
• InChI: InChI=1S/C25H32N8/c1-16(2)33-17(3)12-24(31-33)29-23-15-22-21(6-4-10-27-22)25(30-23)28-18-13-19-7-8-20(14-18)32(19)11-5-9-26/h4,6,10,12,15-16,18-20H,5,7-8,11,13-14H2,1-3H3,(H2,28,29,30,31)/t18?,19-,20+
• InChIKey: CDUYZBFPYKHGCO-IHWFROFDSA-N
• XLogP: 4.78
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The IUPAC name of 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 171457733) is 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

What is the SMILES notation for 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The canonical SMILES for 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)nn1C(C)C.

What is the InChIKey of 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The InChIKey is CDUYZBFPYKHGCO-IHWFROFDSA-N. The full InChI is InChI=1S/C25H32N8/c1-16(2)33-17(3)12-24(31-33)29-23-15-22-21(6-4-10-27-22)25(30-23)28-18-13-19-7-8-20(14-18)32(19)11-5-9-26/h4,6,10,12,15-16,18-20H,5,7-8,11,13-14H2,1-3H3,(H2,28,29,30,31)/t18?,19-,20+.

What are the key properties of 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 444.59 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 171457733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).