2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile

C28H30N8O2 — CID 170169016

About 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 170169016) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 170169016
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2ncc(C(=O)c3cccc4ccccc34)n2n1
• InChI: InChI=1S/C28H30N8O2/c1-34-14-5-8-21(34)18-38-28-32-27(35-15-13-30-20(17-35)11-12-29)26-31-16-24(36(26)33-28)25(37)23-10-4-7-19-6-2-3-9-22(19)23/h2-4,6-7,9-10,16,20-21,30H,5,8,11,13-15,17-18H2,1H3
• InChIKey: DCKGVTSSFVXRIK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 111.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile (CID 170169016) is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2ncc(C(=O)c3cccc4ccccc34)n2n1.

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

The InChIKey is DCKGVTSSFVXRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-34-14-5-8-21(34)18-38-28-32-27(35-15-13-30-20(17-35)11-12-29)26-31-16-24(36(26)33-28)25(37)23-10-4-7-19-6-2-3-9-22(19)23/h2-4,6-7,9-10,16,20-21,30H,5,8,11,13-15,17-18H2,1H3.

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

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 510.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalene-1-carbonyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170169016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).