3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine

C21H21Cl2FN6O — CID 58688098

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine (PubChem CID 58688098) has the molecular formula C21H21Cl2FN6O and a molecular weight of 463.34 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine
• PubChem CID: 58688098
• Molecular Formula: C21H21Cl2FN6O
• Molecular Weight: 463.34 g/mol
• Exact Mass: 462.11
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnc(N3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C21H21Cl2FN6O/c1-12(18-15(22)2-3-16(24)19(18)23)31-17-8-13(9-27-20(17)25)14-10-28-21(29-11-14)30-6-4-26-5-7-30/h2-3,8-12,26H,4-7H2,1H3,(H2,25,27)
• InChIKey: IRRDWRHHMNMVSU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.34
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
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 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine (CID 58688098) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine is CC(Oc1cc(-c2cnc(N3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine?

The InChIKey is IRRDWRHHMNMVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O/c1-12(18-15(22)2-3-16(24)19(18)23)31-17-8-13(9-27-20(17)25)14-10-28-21(29-11-14)30-6-4-26-5-7-30/h2-3,8-12,26H,4-7H2,1H3,(H2,25,27).

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine has a molecular weight of 463.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine is sourced from PubChem (CID 58688098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).