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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11626560
CID 11626560
CID 76899983
CID 76899983
CID 11597571
CID 11597571
CID 44521026
CID 44521026
CID 56671814
CID 56671814
CID 72199381
CID 72199381
CID 76973766
CID 76973766
CID 146241215
CID 146241215
CID 129900136
CID 129900136
CID 129900137
CID 129900137
CID 129900138
CID 129900138
CID 11232032
CID 11232032

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).