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

C20H26N6O2S — CID 121072620

IUPACN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cc(C)c(C)cc3C)ncn2)n1
InChIInChI=1S/C20H26N6O2S/c1-13-8-15(3)18(9-14(13)2)29(27,28)24-7-6-21-19-11-20(23-12-22-19)26-17(5)10-16(4)25-26/h8-12,24H,6-7H2,1-5H3,(H,21,22,23)
InChIKeyNBHLHIOPCJGTDW-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.59
Rot. Bonds7

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

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 121072620) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID121072620
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cc(C)c(C)cc3C)ncn2)n1
InChIInChI=1S/C20H26N6O2S/c1-13-8-15(3)18(9-14(13)2)29(27,28)24-7-6-21-19-11-20(23-12-22-19)26-17(5)10-16(4)25-26/h8-12,24H,6-7H2,1-5H3,(H,21,22,23)
InChIKeyNBHLHIOPCJGTDW-UHFFFAOYSA-N
XLogP2.59
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.59
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

5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122289740
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121072647
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122289779
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122289789
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122289795
N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 121135146
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122290294
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 56699508
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121072405
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122293202
2,4-dichloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-methylbenzenesulfonamide
CID 122293208
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-pyrrol-1-ylacetamide
CID 122289698

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide (CID 121072620) is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3cc(C)c(C)cc3C)ncn2)n1.
What is the InChIKey of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is NBHLHIOPCJGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-13-8-15(3)18(9-14(13)2)29(27,28)24-7-6-21-19-11-20(23-12-22-19)26-17(5)10-16(4)25-26/h8-12,24H,6-7H2,1-5H3,(H,21,22,23).
What are the key properties of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide?
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 414.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 121072620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).