4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid

C19H18ClN5O4S — CID 168953985

IUPAC4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
SMILESCN(c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H18ClN5O4S/c1-25(30(2,28)29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27/h3-11H,1-2H3,(H,26,27)(H2,21,22,23,24)
InChIKeyVVSVLYAHUGFDLD-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.71
Rot. Bonds7

About 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid

4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 168953985) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
PubChem CID168953985
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC Name4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
SMILESCN(c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H18ClN5O4S/c1-25(30(2,28)29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27/h3-11H,1-2H3,(H,26,27)(H2,21,22,23,24)
InChIKeyVVSVLYAHUGFDLD-UHFFFAOYSA-N
XLogP3.71
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 159656701
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 162754294
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 168953991
tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate
CID 162754202
2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid
CID 168954017
N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 169002215

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid (CID 168953985) is 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid is CN(c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl)S(C)(=O)=O.
What is the InChIKey of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is VVSVLYAHUGFDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c1-25(30(2,28)29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27/h3-11H,1-2H3,(H,26,27)(H2,21,22,23,24).
What are the key properties of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid?
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 447.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 168953985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).