N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide

C16H22N8O2S — CID 122290033

IUPACN-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cn(C(C)C)cn2)cc(-n2cccn2)n1
InChIInChI=1S/C16H22N8O2S/c1-12(2)23-10-16(18-11-23)27(25,26)20-7-6-17-14-9-15(22-13(3)21-14)24-8-4-5-19-24/h4-5,8-12,20H,6-7H2,1-3H3,(H,17,21,22)
InChIKeyMCCKVZMHTILBLI-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.14
Rot. Bonds8

About N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide

N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide (PubChem CID 122290033) has the molecular formula C16H22N8O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide
PubChem CID122290033
Molecular FormulaC16H22N8O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC NameN-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cn(C(C)C)cn2)cc(-n2cccn2)n1
InChIInChI=1S/C16H22N8O2S/c1-12(2)23-10-16(18-11-23)27(25,26)20-7-6-17-14-9-15(22-13(3)21-14)24-8-4-5-19-24/h4-5,8-12,20H,6-7H2,1-3H3,(H,17,21,22)
InChIKeyMCCKVZMHTILBLI-UHFFFAOYSA-N
XLogP1.14
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.14
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-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide (CID 122290033) is N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide is Cc1nc(NCCNS(=O)(=O)c2cn(C(C)C)cn2)cc(-n2cccn2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide?
The InChIKey is MCCKVZMHTILBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2S/c1-12(2)23-10-16(18-11-23)27(25,26)20-7-6-17-14-9-15(22-13(3)21-14)24-8-4-5-19-24/h4-5,8-12,20H,6-7H2,1-3H3,(H,17,21,22).
What are the key properties of N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide?
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide has a molecular weight of 390.47 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1-propan-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 122290033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).