N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide

C23H23N5O3S2 — CID 122287141

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(C)s4)cc3)n2)cc1
InChIInChI=1S/C23H23N5O3S2/c1-15-14-21(25-17-9-11-20(31-3)12-10-17)27-23(24-15)26-18-5-7-19(8-6-18)28-33(29,30)22-13-4-16(2)32-22/h4-14,28H,1-3H3,(H2,24,25,26,27)
InChIKeyQEZYGVBWOIHXIL-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.45
Rot. Bonds8

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide (PubChem CID 122287141) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
PubChem CID122287141
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(C)s4)cc3)n2)cc1
InChIInChI=1S/C23H23N5O3S2/c1-15-14-21(25-17-9-11-20(31-3)12-10-17)27-23(24-15)26-18-5-7-19(8-6-18)28-33(29,30)22-13-4-16(2)32-22/h4-14,28H,1-3H3,(H2,24,25,26,27)
InChIKeyQEZYGVBWOIHXIL-UHFFFAOYSA-N
XLogP5.45
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide with MolForge

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Related Compounds

5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122287168
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287142
5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122294759
5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325163
N-(3,5-dimethoxyphenyl)-5-methylthiophene-2-sulfonamide
CID 18191077
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122324368

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide (CID 122287141) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(C)s4)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is QEZYGVBWOIHXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-15-14-21(25-17-9-11-20(31-3)12-10-17)27-23(24-15)26-18-5-7-19(8-6-18)28-33(29,30)22-13-4-16(2)32-22/h4-14,28H,1-3H3,(H2,24,25,26,27).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 481.60 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 122287141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).