2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide

C21H22ClFN6O4S — CID 69283653

IUPAC2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(Nc2nc(Nc3cccc(CS(N)(=O)=O)c3)ncc2F)cc1Cl
InChIInChI=1S/C21H22ClFN6O4S/c1-29(2)19(30)11-33-18-7-6-15(9-16(18)22)26-20-17(23)10-25-21(28-20)27-14-5-3-4-13(8-14)12-34(24,31)32/h3-10H,11-12H2,1-2H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyHRNSVRUXOIINGL-UHFFFAOYSA-N
MW508.96 g/mol
LogP3.01
Rot. Bonds9

About 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide

2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide (PubChem CID 69283653) has the molecular formula C21H22ClFN6O4S and a molecular weight of 508.96 g/mol. Its IUPAC name is 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
PubChem CID69283653
Molecular FormulaC21H22ClFN6O4S
Molecular Weight508.96 g/mol
Exact Mass508.11
IUPAC Name2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(Nc2nc(Nc3cccc(CS(N)(=O)=O)c3)ncc2F)cc1Cl
InChIInChI=1S/C21H22ClFN6O4S/c1-29(2)19(30)11-33-18-7-6-15(9-16(18)22)26-20-17(23)10-25-21(28-20)27-14-5-3-4-13(8-14)12-34(24,31)32/h3-10H,11-12H2,1-2H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyHRNSVRUXOIINGL-UHFFFAOYSA-N
XLogP3.01
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)phenyl)acetamide
CID 11656050
4-((3-Chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-8,9-dihydro-N-(2-(methylsulfonyl)ethyl)-7H-pyrimido(4,5-b)azepine-6-carboxamide
CID 59484694
N-[3-[[5-chloro-2-[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145990895
N-(3-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)benzyl)acetamide
CID 11605761
5-[(3-Aminophenyl)ethynyl]-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}pyrimidin-4-amine
CID 11612021
1-((6-(2-(4-(4-(3-Fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)pyridin-2-yl)methyl)-3-(2-(methylsulfonyl)ethyl)urea
CID 11657332
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747134
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747492
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)pyrimidin-4-amine
CID 44410411
N-(3-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)phenyl)methanesulfonamide
CID 44410700
N-(3-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)phenyl)-3-(methylsulfonyl)propanamide
CID 44410710
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 44528823

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide (CID 69283653) is 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(Nc2nc(Nc3cccc(CS(N)(=O)=O)c3)ncc2F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is HRNSVRUXOIINGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O4S/c1-29(2)19(30)11-33-18-7-6-15(9-16(18)22)26-20-17(23)10-25-21(28-20)27-14-5-3-4-13(8-14)12-34(24,31)32/h3-10H,11-12H2,1-2H3,(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 508.96 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 69283653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).