3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine

C23H24Cl2FN5S — CID 66549698

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine
SMILESCC(Sc1cc(-c2ccc(N3CCN(C)CC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5S/c1-14(21-17(24)4-5-18(26)22(21)25)32-19-11-16(13-29-23(19)27)15-3-6-20(28-12-15)31-9-7-30(2)8-10-31/h3-6,11-14H,7-10H2,1-2H3,(H2,27,29)
InChIKeySXLSTGYKBDBRNB-UHFFFAOYSA-N
MW492.45 g/mol
LogP5.78
Rot. Bonds5

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine (PubChem CID 66549698) has the molecular formula C23H24Cl2FN5S and a molecular weight of 492.45 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine
PubChem CID66549698
Molecular FormulaC23H24Cl2FN5S
Molecular Weight492.45 g/mol
Exact Mass491.11
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine
SMILESCC(Sc1cc(-c2ccc(N3CCN(C)CC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5S/c1-14(21-17(24)4-5-18(26)22(21)25)32-19-11-16(13-29-23(19)27)15-3-6-20(28-12-15)31-9-7-30(2)8-10-31/h3-6,11-14H,7-10H2,1-2H3,(H2,27,29)
InChIKeySXLSTGYKBDBRNB-UHFFFAOYSA-N
XLogP5.78
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
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)ethylsulfanyl]-5-[6-(4-methylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine (CID 66549698) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine is CC(Sc1cc(-c2ccc(N3CCN(C)CC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is SXLSTGYKBDBRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5S/c1-14(21-17(24)4-5-18(26)22(21)25)32-19-11-16(13-29-23(19)27)15-3-6-20(28-12-15)31-9-7-30(2)8-10-31/h3-6,11-14H,7-10H2,1-2H3,(H2,27,29).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 492.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 66549698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).