[5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone

C25H23Cl2FN4O3S — CID 76618524

About [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 76618524) has the molecular formula C25H23Cl2FN4O3S and a molecular weight of 549.46 g/mol. Its IUPAC name is [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 76618524
• Molecular Formula: C25H23Cl2FN4O3S
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.09
• IUPAC Name: [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(Oc1c(N)ncc2c(-c3cc(C(=O)N4CCN(C)CC4)cs3)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H23Cl2FN4O3S/c1-13(20-17(26)3-4-18(28)21(20)27)35-23-22-15(10-30-24(23)29)16(11-34-22)19-9-14(12-36-19)25(33)32-7-5-31(2)6-8-32/h3-4,9-13H,5-8H2,1-2H3,(H2,29,30)
• InChIKey: GYNYOWNSVOTRMB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 76618524) is [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1c(N)ncc2c(-c3cc(C(=O)N4CCN(C)CC4)cs3)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is GYNYOWNSVOTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3S/c1-13(20-17(26)3-4-18(28)21(20)27)35-23-22-15(10-30-24(23)29)16(11-34-22)19-9-14(12-36-19)25(33)32-7-5-31(2)6-8-32/h3-4,9-13H,5-8H2,1-2H3,(H2,29,30).

What are the key properties of [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?

[5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 549.46 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 76618524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).