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

C31H34N8O2 — CID 170168132

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

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 170168132) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 170168132
• Molecular Formula: C31H34N8O2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.28
• IUPAC Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nn3c(Cc4cccc5ccccc45)cnc23)CC1CC#N
• InChI: InChI=1S/C31H34N8O2/c1-3-28(40)38-17-16-37(20-24(38)13-14-32)30-29-33-19-26(18-23-10-6-9-22-8-4-5-12-27(22)23)39(29)35-31(34-30)41-21-25-11-7-15-36(25)2/h3-6,8-10,12,19,24-25H,1,7,11,13,15-18,20-21H2,2H3
• InChIKey: OMJLVKOHXNQCJC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 102.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 170168132) is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nn3c(Cc4cccc5ccccc45)cnc23)CC1CC#N.

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

The InChIKey is OMJLVKOHXNQCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-3-28(40)38-17-16-37(20-24(38)13-14-32)30-29-33-19-26(18-23-10-6-9-22-8-4-5-12-27(22)23)39(29)35-31(34-30)41-21-25-11-7-15-36(25)2/h3-6,8-10,12,19,24-25H,1,7,11,13,15-18,20-21H2,2H3.

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

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 550.67 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 170168132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).