N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide

C31H38BrN9O3S — CID 169278024

IUPACN-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C3CC3)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)C1
InChIInChI=1S/C31H38BrN9O3S/c1-6-19-15-25(27(44-4)16-26(19)40-14-11-21(18-40)39(2)3)37-31-35-17-22(32)30(38-31)36-24-10-9-23-28(34-13-12-33-23)29(24)41(20-7-8-20)45(5,42)43/h9-10,12-13,15-17,20-21H,6-8,11,14,18H2,1-5H3,(H2,35,36,37,38)
InChIKeyIEOOVOGHJPAFJV-UHFFFAOYSA-N
MW696.68 g/mol
LogP5.31
Rot. Bonds11

About N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide

N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide (PubChem CID 169278024) has the molecular formula C31H38BrN9O3S and a molecular weight of 696.68 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
PubChem CID169278024
Molecular FormulaC31H38BrN9O3S
Molecular Weight696.68 g/mol
Exact Mass695.20
IUPAC NameN-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C3CC3)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)C1
InChIInChI=1S/C31H38BrN9O3S/c1-6-19-15-25(27(44-4)16-26(19)40-14-11-21(18-40)39(2)3)37-31-35-17-22(32)30(38-31)36-24-10-9-23-28(34-13-12-33-23)29(24)41(20-7-8-20)45(5,42)43/h9-10,12-13,15-17,20-21H,6-8,11,14,18H2,1-5H3,(H2,35,36,37,38)
InChIKeyIEOOVOGHJPAFJV-UHFFFAOYSA-N
XLogP5.31
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.68
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide with MolForge

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Related Compounds

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
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
CID 167619963
CID 167619963
6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170248594
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-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278204
6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170249816
N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871089
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394497
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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine
CID 170249177

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?
The IUPAC name of 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) is N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C3CC3)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)C1.
What is the InChIKey of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?
The InChIKey is IEOOVOGHJPAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN9O3S/c1-6-19-15-25(27(44-4)16-26(19)40-14-11-21(18-40)39(2)3)37-31-35-17-22(32)30(38-31)36-24-10-9-23-28(34-13-12-33-23)29(24)41(20-7-8-20)45(5,42)43/h9-10,12-13,15-17,20-21H,6-8,11,14,18H2,1-5H3,(H2,35,36,37,38).
What are the key properties of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?
N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide has a molecular weight of 696.68 g/mol, XLogP of 5.31, 11 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]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide is sourced from PubChem (CID 169278024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).