2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C22H25FN6OS — CID 59600465

IUPAC2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Sc3ccc(F)cc3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H25FN6OS/c1-16-24-21(27-22(25-16)29-12-10-28(11-13-29)14-15-30)26-18-4-8-20(9-5-18)31-19-6-2-17(23)3-7-19/h2-9,30H,10-15H2,1H3,(H,24,25,26,27)
InChIKeyLHADSJLIZLXOLF-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59600465) has the molecular formula C22H25FN6OS and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59600465
Molecular FormulaC22H25FN6OS
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC Name2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Sc3ccc(F)cc3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H25FN6OS/c1-16-24-21(27-22(25-16)29-12-10-28(11-13-29)14-15-30)26-18-4-8-20(9-5-18)31-19-6-2-17(23)3-7-19/h2-9,30H,10-15H2,1H3,(H,24,25,26,27)
InChIKeyLHADSJLIZLXOLF-UHFFFAOYSA-N
XLogP3.33
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59600465) is 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(Sc3ccc(F)cc3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is LHADSJLIZLXOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6OS/c1-16-24-21(27-22(25-16)29-12-10-28(11-13-29)14-15-30)26-18-4-8-20(9-5-18)31-19-6-2-17(23)3-7-19/h2-9,30H,10-15H2,1H3,(H,24,25,26,27).
What are the key properties of 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 440.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59600465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).