2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile

C28H32N8O — CID 163206546

About 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163206546) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163206546
• Molecular Formula: C28H32N8O
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2ncc(Cc3cccc4ccccc34)n2n1
• InChI: InChI=1S/C28H32N8O/c1-34-14-5-9-23(34)19-37-28-32-27(35-15-13-30-22(18-35)11-12-29)26-31-17-24(36(26)33-28)16-21-8-4-7-20-6-2-3-10-25(20)21/h2-4,6-8,10,17,22-23,30H,5,9,11,13-16,18-19H2,1H3/t22-,23-/m0/s1
• InChIKey: UZLBSHZUTNZGKG-GOTSBHOMSA-N
• XLogP: 3.03
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile (CID 163206546) is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2ncc(Cc3cccc4ccccc34)n2n1.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is UZLBSHZUTNZGKG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H32N8O/c1-34-14-5-9-23(34)19-37-28-32-27(35-15-13-30-22(18-35)11-12-29)26-31-17-24(36(26)33-28)16-21-8-4-7-20-6-2-3-10-25(20)21/h2-4,6-8,10,17,22-23,30H,5,9,11,13-16,18-19H2,1H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 496.62 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163206546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).