3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine

C25H28Cl2FN5O2 — CID 78320290

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine (PubChem CID 78320290) has the molecular formula C25H28Cl2FN5O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine
• PubChem CID: 78320290
• Molecular Formula: C25H28Cl2FN5O2
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.16
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine
• SMILES: COc1cc(N2CCN(C)C[C@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
• InChI: InChI=1S/C25H28Cl2FN5O2/c1-14-13-32(3)7-8-33(14)22-10-20(34-4)17(12-30-22)16-9-21(25(29)31-11-16)35-15(2)23-18(26)5-6-19(28)24(23)27/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H2,29,31)/t14-,15-/m1/s1
• InChIKey: BFLLIGAQWXSFEU-HUUCEWRRSA-N
• XLogP: 5.46
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	5.46
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 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine (CID 78320290) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine is COc1cc(N2CCN(C)C[C@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?

The InChIKey is BFLLIGAQWXSFEU-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O2/c1-14-13-32(3)7-8-33(14)22-10-20(34-4)17(12-30-22)16-9-21(25(29)31-11-16)35-15(2)23-18(26)5-6-19(28)24(23)27/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H2,29,31)/t14-,15-/m1/s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine has a molecular weight of 520.44 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78320290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).