2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide

C21H25N7O4S — CID 122315706

IUPAC2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1C(N)=O
InChIInChI=1S/C21H25N7O4S/c1-13-6-7-23-18(10-13)28-20-12-19(26-14(2)27-20)24-8-9-25-33(30,31)15-4-5-17(32-3)16(11-15)21(22)29/h4-7,10-12,25H,8-9H2,1-3H3,(H2,22,29)(H2,23,24,26,27,28)
InChIKeyXSRGYIBHPWYONK-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.73
Rot. Bonds10

About 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide

2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide (PubChem CID 122315706) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide
PubChem CID122315706
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1C(N)=O
InChIInChI=1S/C21H25N7O4S/c1-13-6-7-23-18(10-13)28-20-12-19(26-14(2)27-20)24-8-9-25-33(30,31)15-4-5-17(32-3)16(11-15)21(22)29/h4-7,10-12,25H,8-9H2,1-3H3,(H2,22,29)(H2,23,24,26,27,28)
InChIKeyXSRGYIBHPWYONK-UHFFFAOYSA-N
XLogP1.73
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]benzamide
CID 122294038
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122315464
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315666
2-methoxy-5-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]benzamide
CID 122327373
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314847
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
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
1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315423
1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315410

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide?
The IUPAC name of 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide (CID 122315706) is 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide.
What is the SMILES notation for 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide?
The canonical SMILES for 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide is COc1ccc(S(=O)(=O)NCCNc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide?
The InChIKey is XSRGYIBHPWYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-13-6-7-23-18(10-13)28-20-12-19(26-14(2)27-20)24-8-9-25-33(30,31)15-4-5-17(32-3)16(11-15)21(22)29/h4-7,10-12,25H,8-9H2,1-3H3,(H2,22,29)(H2,23,24,26,27,28).
What are the key properties of 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide?
2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide has a molecular weight of 471.54 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide is sourced from PubChem (CID 122315706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).