3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C22H30N6O3S — CID 154453478

IUPAC3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCCS(=O)c1nc(Nc2cc(C(=O)NOC)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C22H30N6O3S/c1-8-32(30)21-25-18(16(12-23)19(26-21)28(6)13-22(3,4)5)24-17-11-15(10-9-14(17)2)20(29)27-31-7/h9-11H,8,13H2,1-7H3,(H,27,29)(H,24,25,26)
InChIKeyXYEJGEPVIQUJGD-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.30
Rot. Bonds8

About 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 154453478) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID154453478
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCCS(=O)c1nc(Nc2cc(C(=O)NOC)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C22H30N6O3S/c1-8-32(30)21-25-18(16(12-23)19(26-21)28(6)13-22(3,4)5)24-17-11-15(10-9-14(17)2)20(29)27-31-7/h9-11H,8,13H2,1-7H3,(H,27,29)(H,24,25,26)
InChIKeyXYEJGEPVIQUJGD-UHFFFAOYSA-N
XLogP3.30
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-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-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 142201914
3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10300310
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800435
3-[[5-cyano-6-(propylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11522952
3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800491
3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11587673
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10278211
3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane
CID 142201961
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 158163698
3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
CID 59082086
3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 11786421
3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 161326804

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 154453478) is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CCS(=O)c1nc(Nc2cc(C(=O)NOC)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.
What is the InChIKey of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is XYEJGEPVIQUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-8-32(30)21-25-18(16(12-23)19(26-21)28(6)13-22(3,4)5)24-17-11-15(10-9-14(17)2)20(29)27-31-7/h9-11H,8,13H2,1-7H3,(H,27,29)(H,24,25,26).
What are the key properties of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 458.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 154453478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).