2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone

C22H20N6O — CID 58448510

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone (PubChem CID 58448510) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone
• PubChem CID: 58448510
• Molecular Formula: C22H20N6O
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.17
• IUPAC Name: 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone
• SMILES: Nc1ncccc1NCc1cccc(CC(=O)c2cnc(-c3ccc[nH]3)cn2)c1
• InChI: InChI=1S/C22H20N6O/c23-22-18(7-3-9-25-22)26-12-16-5-1-4-15(10-16)11-21(29)20-14-27-19(13-28-20)17-6-2-8-24-17/h1-10,13-14,24,26H,11-12H2,(H2,23,25)
• InChIKey: YXXRAXSTTPQXOK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone?

The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone (CID 58448510) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone.

What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone?

The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone is Nc1ncccc1NCc1cccc(CC(=O)c2cnc(-c3ccc[nH]3)cn2)c1.

What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone?

The InChIKey is YXXRAXSTTPQXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-22-18(7-3-9-25-22)26-12-16-5-1-4-15(10-16)11-21(29)20-14-27-19(13-28-20)17-6-2-8-24-17/h1-10,13-14,24,26H,11-12H2,(H2,23,25).

What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone?

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone has a molecular weight of 384.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 58448510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).