3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine

C28H32Cl2FN5O4 — CID 118555155

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnc(N3CCOCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H32Cl2FN5O4/c1-18(25-21(29)2-3-22(31)26(25)30)40-23-14-19(16-33-27(23)32)20-15-24(39-13-6-35-4-9-37-10-5-35)28(34-17-20)36-7-11-38-12-8-36/h2-3,14-18H,4-13H2,1H3,(H2,32,33)
InChIKeyAJRYILCPHPUCAR-UHFFFAOYSA-N
MW592.50 g/mol
LogP4.86
Rot. Bonds9

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (PubChem CID 118555155) has the molecular formula C28H32Cl2FN5O4 and a molecular weight of 592.50 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
PubChem CID118555155
Molecular FormulaC28H32Cl2FN5O4
Molecular Weight592.50 g/mol
Exact Mass591.18
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnc(N3CCOCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H32Cl2FN5O4/c1-18(25-21(29)2-3-22(31)26(25)30)40-23-14-19(16-33-27(23)32)20-15-24(39-13-6-35-4-9-37-10-5-35)28(34-17-20)36-7-11-38-12-8-36/h2-3,14-18H,4-13H2,1H3,(H2,32,33)
InChIKeyAJRYILCPHPUCAR-UHFFFAOYSA-N
XLogP4.86
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (CID 118555155) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is CC(Oc1cc(-c2cnc(N3CCOCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The InChIKey is AJRYILCPHPUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN5O4/c1-18(25-21(29)2-3-22(31)26(25)30)40-23-14-19(16-33-27(23)32)20-15-24(39-13-6-35-4-9-37-10-5-35)28(34-17-20)36-7-11-38-12-8-36/h2-3,14-18H,4-13H2,1H3,(H2,32,33).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine has a molecular weight of 592.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 118555155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).