2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide

C20H20F2N6OS — CID 55466217

IUPAC2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide
SMILESCC(SC(C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H20F2N6OS/c1-11(30-12(2)18(29)25-16-14(21)9-6-10-15(16)22)17-26-19(23)28-20(27-17)24-13-7-4-3-5-8-13/h3-12H,1-2H3,(H,25,29)(H3,23,24,26,27,28)
InChIKeyFMXYYBLEANBQDL-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.30
Rot. Bonds7

About 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide

2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide (PubChem CID 55466217) has the molecular formula C20H20F2N6OS and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide
PubChem CID55466217
Molecular FormulaC20H20F2N6OS
Molecular Weight430.48 g/mol
Exact Mass430.14
IUPAC Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide
SMILESCC(SC(C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H20F2N6OS/c1-11(30-12(2)18(29)25-16-14(21)9-6-10-15(16)22)17-26-19(23)28-20(27-17)24-13-7-4-3-5-8-13/h3-12H,1-2H3,(H,25,29)(H3,23,24,26,27,28)
InChIKeyFMXYYBLEANBQDL-UHFFFAOYSA-N
XLogP4.30
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide (CID 55466217) is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide is CC(SC(C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide?
The InChIKey is FMXYYBLEANBQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6OS/c1-11(30-12(2)18(29)25-16-14(21)9-6-10-15(16)22)17-26-19(23)28-20(27-17)24-13-7-4-3-5-8-13/h3-12H,1-2H3,(H,25,29)(H3,23,24,26,27,28).
What are the key properties of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide?
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide has a molecular weight of 430.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 55466217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).