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

C21H22Cl2FN3O2 — CID 72706719

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
SMILESCC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCOCC1
InChIInChI=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
InChIKeyGSJGIHUMLSFOFI-ARLHGKGLSA-N
MW438.33 g/mol
LogP4.32
Rot. Bonds4

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 Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
PubChem CID72706719
Molecular FormulaC21H22Cl2FN3O2
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
SMILESCC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCOCC1
InChIInChI=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
InChIKeyGSJGIHUMLSFOFI-ARLHGKGLSA-N
XLogP4.32
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).