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

C13H20N6O2S — CID 30868172

IUPACN-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCNc1cc(-n2cccn2)ncn1
InChIInChI=1S/C13H20N6O2S/c1-2-3-9-22(20,21)18-7-6-14-12-10-13(16-11-15-12)19-8-4-5-17-19/h4-5,8,10-11,18H,2-3,6-7,9H2,1H3,(H,14,15,16)
InChIKeyKYBHVIVRHHJJTM-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.79
Rot. Bonds9

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

N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide (PubChem CID 30868172) has the molecular formula C13H20N6O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide
PubChem CID30868172
Molecular FormulaC13H20N6O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC NameN-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCNc1cc(-n2cccn2)ncn1
InChIInChI=1S/C13H20N6O2S/c1-2-3-9-22(20,21)18-7-6-14-12-10-13(16-11-15-12)19-8-4-5-17-19/h4-5,8,10-11,18H,2-3,6-7,9H2,1H3,(H,14,15,16)
InChIKeyKYBHVIVRHHJJTM-UHFFFAOYSA-N
XLogP0.79
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide?
The IUPAC name of N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide (CID 30868172) is N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCCNc1cc(-n2cccn2)ncn1.
What is the InChIKey of N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide?
The InChIKey is KYBHVIVRHHJJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S/c1-2-3-9-22(20,21)18-7-6-14-12-10-13(16-11-15-12)19-8-4-5-17-19/h4-5,8,10-11,18H,2-3,6-7,9H2,1H3,(H,14,15,16).
What are the key properties of N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide?
N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide has a molecular weight of 324.41 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butane-1-sulfonamide is sourced from PubChem (CID 30868172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).