4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide

C21H24ClN7O3S — CID 59606302

IUPAC4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Cl)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c(C)c1
InChIInChI=1S/C21H24ClN7O3S/c1-13-10-14(20(30)23-2)7-8-17(13)27-21-26-12-16(22)18(28-21)25-11-15-6-5-9-24-19(15)29(3)33(4,31)32/h5-10,12H,11H2,1-4H3,(H,23,30)(H2,25,26,27,28)
InChIKeyYPJVVGQZJOBHQW-UHFFFAOYSA-N
MW489.99 g/mol
LogP2.94
Rot. Bonds8

About 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide

4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide (PubChem CID 59606302) has the molecular formula C21H24ClN7O3S and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
PubChem CID59606302
Molecular FormulaC21H24ClN7O3S
Molecular Weight489.99 g/mol
Exact Mass489.13
IUPAC Name4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Cl)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c(C)c1
InChIInChI=1S/C21H24ClN7O3S/c1-13-10-14(20(30)23-2)7-8-17(13)27-21-26-12-16(22)18(28-21)25-11-15-6-5-9-24-19(15)29(3)33(4,31)32/h5-10,12H,11H2,1-4H3,(H,23,30)(H2,25,26,27,28)
InChIKeyYPJVVGQZJOBHQW-UHFFFAOYSA-N
XLogP2.94
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide with MolForge

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Related Compounds

N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167506119
3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid
CID 25117346
N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 59606209
3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide
CID 126514008
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
N-(1-hydroxy-2-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174221781
N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 152770032
N-(1-hydroxy-3-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 76611250
N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58506333
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide?
The IUPAC name of 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide (CID 59606302) is 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide is CNC(=O)c1ccc(Nc2ncc(Cl)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c(C)c1.
What is the InChIKey of 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide?
The InChIKey is YPJVVGQZJOBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3S/c1-13-10-14(20(30)23-2)7-8-17(13)27-21-26-12-16(22)18(28-21)25-11-15-6-5-9-24-19(15)29(3)33(4,31)32/h5-10,12H,11H2,1-4H3,(H,23,30)(H2,25,26,27,28).
What are the key properties of 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide?
4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide has a molecular weight of 489.99 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide is sourced from PubChem (CID 59606302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).