N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C19H20BrN9O2S — CID 169277940

IUPACN-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)nn1C
InChIInChI=1S/C19H20BrN9O2S/c1-11-9-15(27-28(11)2)25-19-23-10-12(20)18(26-19)24-14-6-5-13-16(22-8-7-21-13)17(14)29(3)32(4,30)31/h5-10H,1-4H3,(H2,23,24,25,26,27)
InChIKeyKYQRALVYNIJJRS-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.11
Rot. Bonds6

About N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169277940) has the molecular formula C19H20BrN9O2S and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
PubChem CID169277940
Molecular FormulaC19H20BrN9O2S
Molecular Weight518.40 g/mol
Exact Mass517.06
IUPAC NameN-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)nn1C
InChIInChI=1S/C19H20BrN9O2S/c1-11-9-15(27-28(11)2)25-19-23-10-12(20)18(26-19)24-14-6-5-13-16(22-8-7-21-13)17(14)29(3)32(4,30)31/h5-10H,1-4H3,(H2,23,24,25,26,27)
InChIKeyKYQRALVYNIJJRS-UHFFFAOYSA-N
XLogP3.11
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-[[5-bromo-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278309
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
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
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
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-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
CID 169278228
CID 167619963
CID 167619963
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278260
N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278262
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278050

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169277940) is N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)nn1C.
What is the InChIKey of N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is KYQRALVYNIJJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN9O2S/c1-11-9-15(27-28(11)2)25-19-23-10-12(20)18(26-19)24-14-6-5-13-16(22-8-7-21-13)17(14)29(3)32(4,30)31/h5-10H,1-4H3,(H2,23,24,25,26,27).
What are the key properties of N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 518.40 g/mol, XLogP of 3.11, 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-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169277940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).