N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine

C23H27N7O2S — CID 67478816

IUPACN-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESCN1CCN(c2cccc(Nc3nc4n(n3)C=CN(c3ccc(S(C)(=O)=O)cc3)C4)c2)CC1
InChIInChI=1S/C23H27N7O2S/c1-27-10-12-28(13-11-27)20-5-3-4-18(16-20)24-23-25-22-17-29(14-15-30(22)26-23)19-6-8-21(9-7-19)33(2,31)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,24,26)
InChIKeyAWMYHZVTEMEFFF-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.63
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine

N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (PubChem CID 67478816) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
PubChem CID67478816
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC NameN-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESCN1CCN(c2cccc(Nc3nc4n(n3)C=CN(c3ccc(S(C)(=O)=O)cc3)C4)c2)CC1
InChIInChI=1S/C23H27N7O2S/c1-27-10-12-28(13-11-27)20-5-3-4-18(16-20)24-23-25-22-17-29(14-15-30(22)26-23)19-6-8-21(9-7-19)33(2,31)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,24,26)
InChIKeyAWMYHZVTEMEFFF-UHFFFAOYSA-N
XLogP2.63
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (CID 67478816) is N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is CN1CCN(c2cccc(Nc3nc4n(n3)C=CN(c3ccc(S(C)(=O)=O)cc3)C4)c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The InChIKey is AWMYHZVTEMEFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-27-10-12-28(13-11-27)20-5-3-4-18(16-20)24-23-25-22-17-29(14-15-30(22)26-23)19-6-8-21(9-7-19)33(2,31)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,24,26).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine has a molecular weight of 465.58 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is sourced from PubChem (CID 67478816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).