N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide

C30H36BrN9O3S — CID 169278228

IUPACN-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)C2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(=O)(=O)C2CC2)n1
InChIInChI=1S/C30H36BrN9O3S/c1-18-14-24(26(43-5)15-25(18)40-13-10-19(17-40)38(2)3)36-30-34-16-21(31)29(37-30)35-23-9-8-22-27(33-12-11-32-22)28(23)39(4)44(41,42)20-6-7-20/h8-9,11-12,14-16,19-20H,6-7,10,13,17H2,1-5H3,(H2,34,35,36,37)
InChIKeyIREMYFSTTCULDS-UHFFFAOYSA-N
MW682.65 g/mol
LogP5.06
Rot. Bonds10

About N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide

N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide (PubChem CID 169278228) has the molecular formula C30H36BrN9O3S and a molecular weight of 682.65 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide.

Molecular Properties

Compound NameN-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
PubChem CID169278228
Molecular FormulaC30H36BrN9O3S
Molecular Weight682.65 g/mol
Exact Mass681.18
IUPAC NameN-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)C2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(=O)(=O)C2CC2)n1
InChIInChI=1S/C30H36BrN9O3S/c1-18-14-24(26(43-5)15-25(18)40-13-10-19(17-40)38(2)3)36-30-34-16-21(31)29(37-30)35-23-9-8-22-27(33-12-11-32-22)28(23)39(4)44(41,42)20-6-7-20/h8-9,11-12,14-16,19-20H,6-7,10,13,17H2,1-5H3,(H2,34,35,36,37)
InChIKeyIREMYFSTTCULDS-UHFFFAOYSA-N
XLogP5.06
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide with MolForge

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Related Compounds

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-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278024
6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170246538
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
6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine
CID 170248851
N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278334
1-(4-amino-5-methoxy-2-methylphenyl)-N,N-dimethylpiperidin-4-amine;N-(5-bromo-2-chloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-bromo-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine
CID 167638951
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-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170249235
CID 167598861
CID 167598861
CID 167619963
CID 167619963
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-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide?
The IUPAC name of 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) is N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide.
What is the SMILES notation for N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide?
The canonical SMILES for N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide is COc1cc(N2CCC(N(C)C)C2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide?
The InChIKey is IREMYFSTTCULDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN9O3S/c1-18-14-24(26(43-5)15-25(18)40-13-10-19(17-40)38(2)3)36-30-34-16-21(31)29(37-30)35-23-9-8-22-27(33-12-11-32-22)28(23)39(4)44(41,42)20-6-7-20/h8-9,11-12,14-16,19-20H,6-7,10,13,17H2,1-5H3,(H2,34,35,36,37).
What are the key properties of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide?
N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide has a molecular weight of 682.65 g/mol, XLogP of 5.06, 10 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-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 169278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).