N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C27H32BrN9O3S — CID 169278142

IUPACN-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H32BrN9O3S/c1-17-14-21(23(40-4)15-22(17)37-12-10-35(2)11-13-37)33-27-31-16-18(28)26(34-27)32-20-7-6-19-24(30-9-8-29-19)25(20)36(3)41(5,38)39/h6-9,14-16H,10-13H2,1-5H3,(H2,31,32,33,34)
InChIKeyNOBGVXBBXWOQRL-UHFFFAOYSA-N
MW642.58 g/mol
LogP4.13
Rot. Bonds8

About N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278142) has the molecular formula C27H32BrN9O3S and a molecular weight of 642.58 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
PubChem CID169278142
Molecular FormulaC27H32BrN9O3S
Molecular Weight642.58 g/mol
Exact Mass641.15
IUPAC NameN-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H32BrN9O3S/c1-17-14-21(23(40-4)15-22(17)37-12-10-35(2)11-13-37)33-27-31-16-18(28)26(34-27)32-20-7-6-19-24(30-9-8-29-19)25(20)36(3)41(5,38)39/h6-9,14-16H,10-13H2,1-5H3,(H2,31,32,33,34)
InChIKeyNOBGVXBBXWOQRL-UHFFFAOYSA-N
XLogP4.13
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

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
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-[[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-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
CID 169278228
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
CID 167598861
CID 167598861
5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155457140
N-[6-[[5-bromo-2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169277940
N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-methylprop-1-enyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 168834001
CID 167619963
CID 167619963
2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 175428464

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of 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) is N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is NOBGVXBBXWOQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN9O3S/c1-17-14-21(23(40-4)15-22(17)37-12-10-35(2)11-13-37)33-27-31-16-18(28)26(34-27)32-20-7-6-19-24(30-9-8-29-19)25(20)36(3)41(5,38)39/h6-9,14-16H,10-13H2,1-5H3,(H2,31,32,33,34).
What are the key properties of N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 642.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).