5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C22H27FN10O2S — CID 146467762

IUPAC5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILES[H]N=S(C)(=O)c1ccc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
InChIInChI=1S/C22H27FN10O2S/c1-30(21-27-20(24)33-22(28-21)26-19(29-33)18-4-3-13-35-18)7-8-31-9-11-32(12-10-31)17-6-5-15(14-16(17)23)36(2,25)34/h3-6,13-14,25H,7-12H2,1-2H3,(H2,24,26,27,28,29)
InChIKeyMKYGYRIYZOMIMX-UHFFFAOYSA-N
MW514.59 g/mol
LogP1.79
Rot. Bonds7

About 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 146467762) has the molecular formula C22H27FN10O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID146467762
Molecular FormulaC22H27FN10O2S
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC Name5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILES[H]N=S(C)(=O)c1ccc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
InChIInChI=1S/C22H27FN10O2S/c1-30(21-27-20(24)33-22(28-21)26-19(29-33)18-4-3-13-35-18)7-8-31-9-11-32(12-10-31)17-6-5-15(14-16(17)23)36(2,25)34/h3-6,13-14,25H,7-12H2,1-2H3,(H2,24,26,27,28,29)
InChIKeyMKYGYRIYZOMIMX-UHFFFAOYSA-N
XLogP1.79
TPSA145.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 146467762) is 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is [H]N=S(C)(=O)c1ccc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1.
What is the InChIKey of 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is MKYGYRIYZOMIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN10O2S/c1-30(21-27-20(24)33-22(28-21)26-19(29-33)18-4-3-13-35-18)7-8-31-9-11-32(12-10-31)17-6-5-15(14-16(17)23)36(2,25)34/h3-6,13-14,25H,7-12H2,1-2H3,(H2,24,26,27,28,29).
What are the key properties of 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 514.59 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 146467762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).