1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide

C26H26N8O2S — CID 23535613

IUPAC1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc(Nc2ncnc(N(C)c3ccc4c(cnn4Cc4ccccc4)c3)n2)c1
InChIInChI=1S/C26H26N8O2S/c1-27-37(35,36)17-20-9-6-10-22(13-20)31-25-28-18-29-26(32-25)33(2)23-11-12-24-21(14-23)15-30-34(24)16-19-7-4-3-5-8-19/h3-15,18,27H,16-17H2,1-2H3,(H,28,29,31,32)
InChIKeyQEPGZNXWAGTANH-UHFFFAOYSA-N
MW514.62 g/mol
LogP3.83
Rot. Bonds9

About 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide

1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 23535613) has the molecular formula C26H26N8O2S and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID23535613
Molecular FormulaC26H26N8O2S
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC Name1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc(Nc2ncnc(N(C)c3ccc4c(cnn4Cc4ccccc4)c3)n2)c1
InChIInChI=1S/C26H26N8O2S/c1-27-37(35,36)17-20-9-6-10-22(13-20)31-25-28-18-29-26(32-25)33(2)23-11-12-24-21(14-23)15-30-34(24)16-19-7-4-3-5-8-19/h3-15,18,27H,16-17H2,1-2H3,(H,28,29,31,32)
InChIKeyQEPGZNXWAGTANH-UHFFFAOYSA-N
XLogP3.83
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 23535613) is 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1cccc(Nc2ncnc(N(C)c3ccc4c(cnn4Cc4ccccc4)c3)n2)c1.
What is the InChIKey of 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is QEPGZNXWAGTANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2S/c1-27-37(35,36)17-20-9-6-10-22(13-20)31-25-28-18-29-26(32-25)33(2)23-11-12-24-21(14-23)15-30-34(24)16-19-7-4-3-5-8-19/h3-15,18,27H,16-17H2,1-2H3,(H,28,29,31,32).
What are the key properties of 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 514.62 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 23535613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).