N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

C25H32N6O3S2 — CID 162195738

IUPACN-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)ncn2)c1
InChIInChI=1S/C25H32N6O3S2/c1-6-36(33,34)20-11-12-22(35-5)21(15-20)29-24-16-23(26-17-27-24)28-19-9-7-18(8-10-19)25(32)31(4)14-13-30(2)3/h7-12,15-17H,6,13-14H2,1-5H3,(H2,26,27,28,29)
InChIKeyZQXIUPGEBLXOOW-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.11
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 162195738) has the molecular formula C25H32N6O3S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID162195738
Molecular FormulaC25H32N6O3S2
Molecular Weight528.70 g/mol
Exact Mass528.20
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)ncn2)c1
InChIInChI=1S/C25H32N6O3S2/c1-6-36(33,34)20-11-12-22(35-5)21(15-20)29-24-16-23(26-17-27-24)28-19-9-7-18(8-10-19)25(32)31(4)14-13-30(2)3/h7-12,15-17H,6,13-14H2,1-5H3,(H2,26,27,28,29)
InChIKeyZQXIUPGEBLXOOW-UHFFFAOYSA-N
XLogP4.11
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide 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

4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
CID 67325426
4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 158853708
6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
CID 158554034
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 71139486
4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306231
3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 159405176
[methyl-[4-methylsulfanyl-3-[[6-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 89306724
1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866700
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide
CID 67376697
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 162195738) is N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is CCS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)ncn2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is ZQXIUPGEBLXOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S2/c1-6-36(33,34)20-11-12-22(35-5)21(15-20)29-24-16-23(26-17-27-24)28-19-9-7-18(8-10-19)25(32)31(4)14-13-30(2)3/h7-12,15-17H,6,13-14H2,1-5H3,(H2,26,27,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 528.70 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 162195738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).