3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide

C21H23ClN6O3S — CID 51347224

IUPAC3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C21H23ClN6O3S/c1-13-9-10-14(20(29)28(2)3)11-18(13)25-21-23-12-15(22)19(26-21)24-16-7-5-6-8-17(16)27-32(4,30)31/h5-12,27H,1-4H3,(H2,23,24,25,26)
InChIKeyGQOMOGADJPEFNE-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.00
Rot. Bonds7

About 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide

3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide (PubChem CID 51347224) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
PubChem CID51347224
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Name3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C21H23ClN6O3S/c1-13-9-10-14(20(29)28(2)3)11-18(13)25-21-23-12-15(22)19(26-21)24-16-7-5-6-8-17(16)27-32(4,30)31/h5-12,27H,1-4H3,(H2,23,24,25,26)
InChIKeyGQOMOGADJPEFNE-UHFFFAOYSA-N
XLogP4.00
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 160967835
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide
CID 46947589
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
CID 154640741
N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
CID 118967160

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide (CID 51347224) is 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide is Cc1ccc(C(=O)N(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide?
The InChIKey is GQOMOGADJPEFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-13-9-10-14(20(29)28(2)3)11-18(13)25-21-23-12-15(22)19(26-21)24-16-7-5-6-8-17(16)27-32(4,30)31/h5-12,27H,1-4H3,(H2,23,24,25,26).
What are the key properties of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide?
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide has a molecular weight of 474.97 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide is sourced from PubChem (CID 51347224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).