[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C24H24Cl2FN5O2 — CID 21111098

About [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 21111098) has the molecular formula C24H24Cl2FN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 21111098
• Molecular Formula: C24H24Cl2FN5O2
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.13
• IUPAC Name: [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(Oc1nc(-c2cccc(C(=O)N3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H24Cl2FN5O2/c1-14(20-17(25)6-7-18(27)21(20)26)34-23-22(28)29-13-19(30-23)15-4-3-5-16(12-15)24(33)32-10-8-31(2)9-11-32/h3-7,12-14H,8-11H2,1-2H3,(H2,28,29)
• InChIKey: QSUIOALMASVEGK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 21111098) is [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1nc(-c2cccc(C(=O)N3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is QSUIOALMASVEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-14(20-17(25)6-7-18(27)21(20)26)34-23-22(28)29-13-19(30-23)15-4-3-5-16(12-15)24(33)32-10-8-31(2)9-11-32/h3-7,12-14H,8-11H2,1-2H3,(H2,28,29).

What are the key properties of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 504.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 21111098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).