4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide

C21H23N9O2S — CID 126480570

IUPAC4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIInChI=1S/C21H23N9O2S/c1-28(2)33(31,32)30-13-14(11-24-30)17-18(22)23-12-16(25-17)19-26-20(29(3)27-19)21(9-10-21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23)
InChIKeyGMLLOWVABPADNX-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.45
Rot. Bonds6

About 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide

4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide (PubChem CID 126480570) has the molecular formula C21H23N9O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide.

Molecular Properties

Compound Name4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide
PubChem CID126480570
Molecular FormulaC21H23N9O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIInChI=1S/C21H23N9O2S/c1-28(2)33(31,32)30-13-14(11-24-30)17-18(22)23-12-16(25-17)19-26-20(29(3)27-19)21(9-10-21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23)
InChIKeyGMLLOWVABPADNX-UHFFFAOYSA-N
XLogP1.45
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide?
The IUPAC name of 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide (CID 126480570) is 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide.
What is the SMILES notation for 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide?
The canonical SMILES for 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide is CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1.
What is the InChIKey of 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide?
The InChIKey is GMLLOWVABPADNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2S/c1-28(2)33(31,32)30-13-14(11-24-30)17-18(22)23-12-16(25-17)19-26-20(29(3)27-19)21(9-10-21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23).
What are the key properties of 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide?
4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide has a molecular weight of 465.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-N,N-dimethylpyrazole-1-sulfonamide is sourced from PubChem (CID 126480570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).