1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

C18H22N6O2S — CID 122290006

IUPAC1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCNc2cc(-n3cccn3)nc(C)n2)c1
InChIInChI=1S/C18H22N6O2S/c1-14-5-3-6-16(11-14)13-27(25,26)21-9-8-19-17-12-18(23-15(2)22-17)24-10-4-7-20-24/h3-7,10-12,21H,8-9,13H2,1-2H3,(H,19,22,23)
InChIKeyREZZMRNXDUSDRS-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.81
Rot. Bonds8

About 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 122290006) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID122290006
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCNc2cc(-n3cccn3)nc(C)n2)c1
InChIInChI=1S/C18H22N6O2S/c1-14-5-3-6-16(11-14)13-27(25,26)21-9-8-19-17-12-18(23-15(2)22-17)24-10-4-7-20-24/h3-7,10-12,21H,8-9,13H2,1-2H3,(H,19,22,23)
InChIKeyREZZMRNXDUSDRS-UHFFFAOYSA-N
XLogP1.81
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.81
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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Related Compounds

N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122290051
1-(3-methylphenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328463
1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308729
4-fluoro-2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122290038
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122290039
2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121072562
N'-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 99980110
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide
CID 30868129
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074745
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122289833
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974
2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 122290006) is 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is Cc1cccc(CS(=O)(=O)NCCNc2cc(-n3cccn3)nc(C)n2)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is REZZMRNXDUSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-14-5-3-6-16(11-14)13-27(25,26)21-9-8-19-17-12-18(23-15(2)22-17)24-10-4-7-20-24/h3-7,10-12,21H,8-9,13H2,1-2H3,(H,19,22,23).
What are the key properties of 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122290006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).