5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C24H29N5O3S — CID 53048209

IUPAC5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)c(C)cc1C
InChIInChI=1S/C24H29N5O3S/c1-16-13-17(2)22(15-21(16)32-4)33(30,31)28-20-9-7-19(8-10-20)26-23-14-18(3)25-24(27-23)29-11-5-6-12-29/h7-10,13-15,28H,5-6,11-12H2,1-4H3,(H,25,26,27)
InChIKeyMMNZRRJRQWMNPI-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.56
Rot. Bonds7

About 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 53048209) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID53048209
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)c(C)cc1C
InChIInChI=1S/C24H29N5O3S/c1-16-13-17(2)22(15-21(16)32-4)33(30,31)28-20-9-7-19(8-10-20)26-23-14-18(3)25-24(27-23)29-11-5-6-12-29/h7-10,13-15,28H,5-6,11-12H2,1-4H3,(H,25,26,27)
InChIKeyMMNZRRJRQWMNPI-UHFFFAOYSA-N
XLogP4.56
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296035
4-methoxy-2,5-dimethyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122354618
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 122295787
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 18566802
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46268083
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 53048150
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 122295785
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27475839
6-methyl-N-phenyl-2-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 27463460

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 53048209) is 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)c(C)cc1C.
What is the InChIKey of 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is MMNZRRJRQWMNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16-13-17(2)22(15-21(16)32-4)33(30,31)28-20-9-7-19(8-10-20)26-23-14-18(3)25-24(27-23)29-11-5-6-12-29/h7-10,13-15,28H,5-6,11-12H2,1-4H3,(H,25,26,27).
What are the key properties of 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 467.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 53048209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).