N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C18H18BrN9O2S — CID 169278309

IUPACN-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c(Nc2nc(Nc3cn(C)cn3)ncc2Br)ccc2nccnc12)S(C)(=O)=O
InChIInChI=1S/C18H18BrN9O2S/c1-27-9-14(23-10-27)25-18-22-8-11(19)17(26-18)24-13-5-4-12-15(21-7-6-20-12)16(13)28(2)31(3,29)30/h4-10H,1-3H3,(H2,22,24,25,26)
InChIKeyBXLMDAGQRJTXRU-UHFFFAOYSA-N
MW504.37 g/mol
LogP2.80
Rot. Bonds6

About N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278309) has the molecular formula C18H18BrN9O2S and a molecular weight of 504.37 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
PubChem CID169278309
Molecular FormulaC18H18BrN9O2S
Molecular Weight504.37 g/mol
Exact Mass503.05
IUPAC NameN-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c(Nc2nc(Nc3cn(C)cn3)ncc2Br)ccc2nccnc12)S(C)(=O)=O
InChIInChI=1S/C18H18BrN9O2S/c1-27-9-14(23-10-27)25-18-22-8-11(19)17(26-18)24-13-5-4-12-15(21-7-6-20-12)16(13)28(2)31(3,29)30/h4-10H,1-3H3,(H2,22,24,25,26)
InChIKeyBXLMDAGQRJTXRU-UHFFFAOYSA-N
XLogP2.80
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169277940
N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278142
N-[6-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 163518048
N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278205
6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170246676
N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 168834023
CID 167619963
CID 167619963
N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide
CID 169278082
N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278178
N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394725
5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 168838634
N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
CID 169278228

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278309) is N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is CN(c1c(Nc2nc(Nc3cn(C)cn3)ncc2Br)ccc2nccnc12)S(C)(=O)=O.
What is the InChIKey of N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is BXLMDAGQRJTXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN9O2S/c1-27-9-14(23-10-27)25-18-22-8-11(19)17(26-18)24-13-5-4-12-15(21-7-6-20-12)16(13)28(2)31(3,29)30/h4-10H,1-3H3,(H2,22,24,25,26).
What are the key properties of N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 504.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).