2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C26H32ClN7O2S — CID 169085861

IUPAC2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1C2CCC1CN(Cc1ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc1)C2
InChIInChI=1S/C26H32ClN7O2S/c1-32(2)37(35,36)24-7-5-4-6-23(24)30-25-22(27)14-28-26(31-25)29-19-10-8-18(9-11-19)15-34-16-20-12-13-21(17-34)33(20)3/h4-11,14,20-21H,12-13,15-17H2,1-3H3,(H2,28,29,30,31)
InChIKeyRFDSBWCNWFBZAV-UHFFFAOYSA-N
MW542.11 g/mol
LogP4.15
Rot. Bonds8

About 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 169085861) has the molecular formula C26H32ClN7O2S and a molecular weight of 542.11 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID169085861
Molecular FormulaC26H32ClN7O2S
Molecular Weight542.11 g/mol
Exact Mass541.20
IUPAC Name2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1C2CCC1CN(Cc1ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc1)C2
InChIInChI=1S/C26H32ClN7O2S/c1-32(2)37(35,36)24-7-5-4-6-23(24)30-25-22(27)14-28-26(31-25)29-19-10-8-18(9-11-19)15-34-16-20-12-13-21(17-34)33(20)3/h4-11,14,20-21H,12-13,15-17H2,1-3H3,(H2,28,29,30,31)
InChIKeyRFDSBWCNWFBZAV-UHFFFAOYSA-N
XLogP4.15
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 146035879
2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 139568550
[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium
CID 155761909
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
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
2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 58235552
2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 66829978
2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59737604
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
CID 172857647
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 169085861) is 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CN1C2CCC1CN(Cc1ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc1)C2.
What is the InChIKey of 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RFDSBWCNWFBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O2S/c1-32(2)37(35,36)24-7-5-4-6-23(24)30-25-22(27)14-28-26(31-25)29-19-10-8-18(9-11-19)15-34-16-20-12-13-21(17-34)33(20)3/h4-11,14,20-21H,12-13,15-17H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 542.11 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 169085861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).