1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide

C25H29N7O2S — CID 122296255

IUPAC1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cn(C)c(C(C)C)n4)cc3)n2)cc1
InChIInChI=1S/C25H29N7O2S/c1-16(2)24-30-23(15-32(24)5)35(33,34)31-21-12-10-19(11-13-21)27-22-14-18(4)26-25(29-22)28-20-8-6-17(3)7-9-20/h6-16,31H,1-5H3,(H2,26,27,28,29)
InChIKeyLRWFKLLVFBRBDS-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.24
Rot. Bonds8

About 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide

1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide (PubChem CID 122296255) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
PubChem CID122296255
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cn(C)c(C(C)C)n4)cc3)n2)cc1
InChIInChI=1S/C25H29N7O2S/c1-16(2)24-30-23(15-32(24)5)35(33,34)31-21-12-10-19(11-13-21)27-22-14-18(4)26-25(29-22)28-20-8-6-17(3)7-9-20/h6-16,31H,1-5H3,(H2,26,27,28,29)
InChIKeyLRWFKLLVFBRBDS-UHFFFAOYSA-N
XLogP5.24
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122286920
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122287168
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide
CID 121032404
5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980
4-fluoro-2-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122286910
1,2-dimethyl-N-(4-methylphenyl)imidazole-4-sulfonamide
CID 53008183
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 27536941
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122355254

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide (CID 122296255) is 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cn(C)c(C(C)C)n4)cc3)n2)cc1.
What is the InChIKey of 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide?
The InChIKey is LRWFKLLVFBRBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-16(2)24-30-23(15-32(24)5)35(33,34)31-21-12-10-19(11-13-21)27-22-14-18(4)26-25(29-22)28-20-8-6-17(3)7-9-20/h6-16,31H,1-5H3,(H2,26,27,28,29).
What are the key properties of 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide?
1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide has a molecular weight of 491.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 122296255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).