3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine

C21H22Cl2FN3O2 — CID 72706719

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine (PubChem CID 72706719) has the molecular formula C21H22Cl2FN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
• PubChem CID: 72706719
• Molecular Formula: C21H22Cl2FN3O2
• Molecular Weight: 438.33 g/mol
• Exact Mass: 437.11
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
• SMILES: CC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCOCC1
• InChI: InChI=1S/C21H22Cl2FN3O2/c1-13(27-7-9-28-10-8-27)3-4-15-11-18(21(25)26-12-15)29-14(2)19-16(22)5-6-17(24)20(19)23/h5-6,11-14H,7-10H2,1-2H3,(H2,25,26)/t13?,14-/m1/s1
• InChIKey: GSJGIHUMLSFOFI-ARLHGKGLSA-N
• XLogP: 4.32
• TPSA: 60.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.33
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine (CID 72706719) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine is CC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCOCC1.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?

The InChIKey is GSJGIHUMLSFOFI-ARLHGKGLSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O2/c1-13(27-7-9-28-10-8-27)3-4-15-11-18(21(25)26-12-15)29-14(2)19-16(22)5-6-17(24)20(19)23/h5-6,11-14H,7-10H2,1-2H3,(H2,25,26)/t13?,14-/m1/s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine has a molecular weight of 438.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine is sourced from PubChem (CID 72706719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).