N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

C26H33N5O3S — CID 53048243

IUPACN-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)nc(NC4CCCCC4)n3)cc2)c(C)c1C
InChIInChI=1S/C26H33N5O3S/c1-17-16-25(30-26(27-17)29-20-8-6-5-7-9-20)28-21-10-12-22(13-11-21)31-35(32,33)24-15-14-23(34-4)18(2)19(24)3/h10-16,20,31H,5-9H2,1-4H3,(H2,27,28,29,30)
InChIKeyGLFRVCPZWZFPOA-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.70
Rot. Bonds8

About N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (PubChem CID 53048243) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
PubChem CID53048243
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC NameN-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)nc(NC4CCCCC4)n3)cc2)c(C)c1C
InChIInChI=1S/C26H33N5O3S/c1-17-16-25(30-26(27-17)29-20-8-6-5-7-9-20)28-21-10-12-22(13-11-21)31-35(32,33)24-15-14-23(34-4)18(2)19(24)3/h10-16,20,31H,5-9H2,1-4H3,(H2,27,28,29,30)
InChIKeyGLFRVCPZWZFPOA-UHFFFAOYSA-N
XLogP5.70
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide
CID 53048985
4-N-(3-chloro-4-methoxyphenyl)-2-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 112910612
2-N-cyclopentyl-6-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112909948
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
4-N-(4-chlorophenyl)-2-N-cycloheptyl-6-methylpyrimidine-2,4-diamine
CID 112924981
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 53048200
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194251
N-cyclohexyl-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 2234313
2-N-cycloheptyl-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112925031
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
2-N-cyclopentyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112909930

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (CID 53048243) is N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)nc(NC4CCCCC4)n3)cc2)c(C)c1C.
What is the InChIKey of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The InChIKey is GLFRVCPZWZFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-17-16-25(30-26(27-17)29-20-8-6-5-7-9-20)28-21-10-12-22(13-11-21)31-35(32,33)24-15-14-23(34-4)18(2)19(24)3/h10-16,20,31H,5-9H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 53048243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).