2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C19H21FN6OS — CID 8004084

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C19H21FN6OS/c1-11-9-15(16(27)10-28-19-24-17(21)23-18(22)25-19)12(2)26(11)8-7-13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H4,21,22,23,24,25)
InChIKeyLYIIYVXERRAEMI-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.81
Rot. Bonds7

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8004084) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8004084
Molecular FormulaC19H21FN6OS
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C19H21FN6OS/c1-11-9-15(16(27)10-28-19-24-17(21)23-18(22)25-19)12(2)26(11)8-7-13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H4,21,22,23,24,25)
InChIKeyLYIIYVXERRAEMI-UHFFFAOYSA-N
XLogP2.81
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 8004084) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is LYIIYVXERRAEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-11-9-15(16(27)10-28-19-24-17(21)23-18(22)25-19)12(2)26(11)8-7-13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H4,21,22,23,24,25).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8004084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).