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

C18H19FN6OS — CID 7600451

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN6OS/c1-10-7-14(11(2)25(10)8-12-3-5-13(19)6-4-12)15(26)9-27-18-23-16(20)22-17(21)24-18/h3-7H,8-9H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyHLBAPVIRLDKWLS-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.62
Rot. Bonds6

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

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 7600451) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID7600451
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN6OS/c1-10-7-14(11(2)25(10)8-12-3-5-13(19)6-4-12)15(26)9-27-18-23-16(20)22-17(21)24-18/h3-7H,8-9H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyHLBAPVIRLDKWLS-UHFFFAOYSA-N
XLogP2.62
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.62
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-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 7600451) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is HLBAPVIRLDKWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6OS/c1-10-7-14(11(2)25(10)8-12-3-5-13(19)6-4-12)15(26)9-27-18-23-16(20)22-17(21)24-18/h3-7H,8-9H2,1-2H3,(H4,20,21,22,23,24).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 386.46 g/mol, XLogP of 2.62, 6 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-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 7600451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).