2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone

C21H22N6O2 — CID 58448942

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone (PubChem CID 58448942) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone
• PubChem CID: 58448942
• Molecular Formula: C21H22N6O2
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.18
• IUPAC Name: 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone
• SMILES: CC(C)=NOc1cnc(C(=O)Cc2cccc(CNc3cccnc3N)c2)cn1
• InChI: InChI=1S/C21H22N6O2/c1-14(2)27-29-20-13-25-18(12-26-20)19(28)10-15-5-3-6-16(9-15)11-24-17-7-4-8-23-21(17)22/h3-9,12-13,24H,10-11H2,1-2H3,(H2,22,23)
• InChIKey: YXODFFUWVRDFCS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 115.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone?

The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone (CID 58448942) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone.

What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone?

The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone is CC(C)=NOc1cnc(C(=O)Cc2cccc(CNc3cccnc3N)c2)cn1.

What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone?

The InChIKey is YXODFFUWVRDFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14(2)27-29-20-13-25-18(12-26-20)19(28)10-15-5-3-6-16(9-15)11-24-17-7-4-8-23-21(17)22/h3-9,12-13,24H,10-11H2,1-2H3,(H2,22,23).

What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone?

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone has a molecular weight of 390.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone is sourced from PubChem (CID 58448942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).