5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide

C21H20N8O — CID 145087239

About 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide

5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide (PubChem CID 145087239) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide.

Molecular Properties

• Compound Name: 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide
• PubChem CID: 145087239
• Molecular Formula: C21H20N8O
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.18
• IUPAC Name: 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide
• SMILES: CN1c2nc(-c3ccc(C#N)nc3)ccc2N2CCC1C2.O=CNc1cnccn1
• InChI: InChI=1S/C16H15N5.C5H5N3O/c1-20-13-6-7-21(10-13)15-5-4-14(19-16(15)20)11-2-3-12(8-17)18-9-11;9-4-8-5-3-6-1-2-7-5/h2-5,9,13H,6-7,10H2,1H3;1-4H,(H,7,8,9)
• InChIKey: NKYILLDKWOUMGE-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 110.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide?

The IUPAC name of 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide (CID 145087239) is 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide.

What is the SMILES notation for 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide?

The canonical SMILES for 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide is CN1c2nc(-c3ccc(C#N)nc3)ccc2N2CCC1C2.O=CNc1cnccn1.

What is the InChIKey of 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide?

The InChIKey is NKYILLDKWOUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5.C5H5N3O/c1-20-13-6-7-21(10-13)15-5-4-14(19-16(15)20)11-2-3-12(8-17)18-9-11;9-4-8-5-3-6-1-2-7-5/h2-5,9,13H,6-7,10H2,1H3;1-4H,(H,7,8,9).

What are the key properties of 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide?

5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide has a molecular weight of 400.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide is sourced from PubChem (CID 145087239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).