4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C21H26N6O3S — CID 122314847

IUPAC4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)cc1C
InChIInChI=1S/C21H26N6O3S/c1-4-30-18-6-5-17(12-16(18)3)31(28,29)26-10-9-23-19-13-21(25-14-24-19)27-20-11-15(2)7-8-22-20/h5-8,11-14,26H,4,9-10H2,1-3H3,(H2,22,23,24,25,27)
InChIKeyBILXBENTHIOARC-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.02
Rot. Bonds10

About 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122314847) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122314847
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)cc1C
InChIInChI=1S/C21H26N6O3S/c1-4-30-18-6-5-17(12-16(18)3)31(28,29)26-10-9-23-19-13-21(25-14-24-19)27-20-11-15(2)7-8-22-20/h5-8,11-14,26H,4,9-10H2,1-3H3,(H2,22,23,24,25,27)
InChIKeyBILXBENTHIOARC-UHFFFAOYSA-N
XLogP3.02
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122314630
4-ethoxy-3-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290992
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328472
4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122314879
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314887
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide
CID 122315706
3,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064606
4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064553
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 122290271

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122314847) is 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)cc1C.
What is the InChIKey of 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is BILXBENTHIOARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-4-30-18-6-5-17(12-16(18)3)31(28,29)26-10-9-23-19-13-21(25-14-24-19)27-20-11-15(2)7-8-22-20/h5-8,11-14,26H,4,9-10H2,1-3H3,(H2,22,23,24,25,27).
What are the key properties of 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 442.55 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122314847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).