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

C31H34N8O3 — CID 170168397

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

2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 170168397) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 170168397
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: 2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]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(Cc4c(O)ccc5ccccc45)cnc23)CC1CC#N
• InChI: InChI=1S/C31H34N8O3/c1-3-28(41)38-16-15-37(19-22(38)12-13-32)30-29-33-18-24(17-26-25-9-5-4-7-21(25)10-11-27(26)40)39(29)35-31(34-30)42-20-23-8-6-14-36(23)2/h3-5,7,9-11,18,22-23,40H,1,6,8,12,14-17,19-20H2,2H3
• InChIKey: PVJHFZDYVZNJPJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 123.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 170168397) is 2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]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-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]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(Cc4c(O)ccc5ccccc45)cnc23)CC1CC#N.

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

The InChIKey is PVJHFZDYVZNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-3-28(41)38-16-15-37(19-22(38)12-13-32)30-29-33-18-24(17-26-25-9-5-4-7-21(25)10-11-27(26)40)39(29)35-31(34-30)42-20-23-8-6-14-36(23)2/h3-5,7,9-11,18,22-23,40H,1,6,8,12,14-17,19-20H2,2H3.

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

2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 566.67 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 170168397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).