2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C22H24FN7OS — CID 32965752

IUPAC2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN7OS/c23-16-6-8-17(9-7-16)25-22-27-19(26-21(24)28-22)14-32-15-20(31)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9H,10-15H2,(H3,24,25,26,27,28)
InChIKeyWIRFRGQSLOYGRQ-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.92
Rot. Bonds7

About 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 32965752) has the molecular formula C22H24FN7OS and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID32965752
Molecular FormulaC22H24FN7OS
Molecular Weight453.55 g/mol
Exact Mass453.17
IUPAC Name2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN7OS/c23-16-6-8-17(9-7-16)25-22-27-19(26-21(24)28-22)14-32-15-20(31)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9H,10-15H2,(H3,24,25,26,27,28)
InChIKeyWIRFRGQSLOYGRQ-UHFFFAOYSA-N
XLogP2.92
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 17391813
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8970181
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
CID 51586421
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 39603103
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
N-[4-amino-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 100520841
N-(4-fluorophenyl)-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9254916
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8970939

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 32965752) is 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Nc1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is WIRFRGQSLOYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7OS/c23-16-6-8-17(9-7-16)25-22-27-19(26-21(24)28-22)14-32-15-20(31)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9H,10-15H2,(H3,24,25,26,27,28).
What are the key properties of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 453.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 32965752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).