2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone

C20H16N8O — CID 58449119

About 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone

2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone (PubChem CID 58449119) has the molecular formula C20H16N8O and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone
• PubChem CID: 58449119
• Molecular Formula: C20H16N8O
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.14
• IUPAC Name: 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone
• SMILES: [C-]#[N+]c1cn2cc(C(=O)Cc3ccnc(CNc4cccnc4N)c3)ncc2n1
• InChI: InChI=1S/C20H16N8O/c1-22-18-12-28-11-16(26-10-19(28)27-18)17(29)8-13-4-6-23-14(7-13)9-25-15-3-2-5-24-20(15)21/h2-7,10-12,25H,8-9H2,(H2,21,24)
• InChIKey: NWXBGAHWHRPFAU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.40
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone?

The IUPAC name of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone (CID 58449119) is 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone.

What is the SMILES notation for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone?

The canonical SMILES for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone is [C-]#[N+]c1cn2cc(C(=O)Cc3ccnc(CNc4cccnc4N)c3)ncc2n1.

What is the InChIKey of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone?

The InChIKey is NWXBGAHWHRPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O/c1-22-18-12-28-11-16(26-10-19(28)27-18)17(29)8-13-4-6-23-14(7-13)9-25-15-3-2-5-24-20(15)21/h2-7,10-12,25H,8-9H2,(H2,21,24).

What are the key properties of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone?

2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone has a molecular weight of 384.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone is sourced from PubChem (CID 58449119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).