N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide

C16H22N8O2S — CID 122289781

IUPACN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cn(C)c(C)n3)ncn2)n1
InChIInChI=1S/C16H22N8O2S/c1-11-7-12(2)24(22-11)15-8-14(18-10-19-15)17-5-6-20-27(25,26)16-9-23(4)13(3)21-16/h7-10,20H,5-6H2,1-4H3,(H,17,18,19)
InChIKeyZJPUUPIEDUIHSB-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.71
Rot. Bonds7

About N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 122289781) has the molecular formula C16H22N8O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID122289781
Molecular FormulaC16H22N8O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cn(C)c(C)n3)ncn2)n1
InChIInChI=1S/C16H22N8O2S/c1-11-7-12(2)24(22-11)15-8-14(18-10-19-15)17-5-6-20-27(25,26)16-9-23(4)13(3)21-16/h7-10,20H,5-6H2,1-4H3,(H,17,18,19)
InChIKeyZJPUUPIEDUIHSB-UHFFFAOYSA-N
XLogP0.71
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide (CID 122289781) is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide is Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cn(C)c(C)n3)ncn2)n1.
What is the InChIKey of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is ZJPUUPIEDUIHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2S/c1-11-7-12(2)24(22-11)15-8-14(18-10-19-15)17-5-6-20-27(25,26)16-9-23(4)13(3)21-16/h7-10,20H,5-6H2,1-4H3,(H,17,18,19).
What are the key properties of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 390.47 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 122289781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).