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

C22H22Cl2FN5O — CID 58688109

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(N3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN5O/c1-13(20-16(23)3-4-17(25)21(20)24)31-18-10-15(12-29-22(18)26)14-2-5-19(28-11-14)30-8-6-27-7-9-30/h2-5,10-13,27H,6-9H2,1H3,(H2,26,29)
InChIKeyOFNHIFCNUMVFNU-UHFFFAOYSA-N
MW462.36 g/mol
LogP4.72
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine (PubChem CID 58688109) has the molecular formula C22H22Cl2FN5O and a molecular weight of 462.36 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine
PubChem CID58688109
Molecular FormulaC22H22Cl2FN5O
Molecular Weight462.36 g/mol
Exact Mass461.12
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(N3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN5O/c1-13(20-16(23)3-4-17(25)21(20)24)31-18-10-15(12-29-22(18)26)14-2-5-19(28-11-14)30-8-6-27-7-9-30/h2-5,10-13,27H,6-9H2,1H3,(H2,26,29)
InChIKeyOFNHIFCNUMVFNU-UHFFFAOYSA-N
XLogP4.72
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-piperazin-1-yl-3-pyridinyl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine (CID 58688109) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine is CC(Oc1cc(-c2ccc(N3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine?
The InChIKey is OFNHIFCNUMVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O/c1-13(20-16(23)3-4-17(25)21(20)24)31-18-10-15(12-29-22(18)26)14-2-5-19(28-11-14)30-8-6-27-7-9-30/h2-5,10-13,27H,6-9H2,1H3,(H2,26,29).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine has a molecular weight of 462.36 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperazin-1-yl-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 58688109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).