N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide

C30H41BrN8O4S — CID 165394712

IUPACN-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc(OC)c2NS(C)(=O)=O)n1
InChIInChI=1S/C30H41BrN8O4S/c1-20-17-24(27(43-4)18-25(20)39-11-9-21(10-12-39)38-15-13-37(2)14-16-38)34-30-32-19-22(31)29(35-30)33-23-7-6-8-26(42-3)28(23)36-44(5,40)41/h6-8,17-19,21,36H,9-16H2,1-5H3,(H2,32,33,34,35)
InChIKeyVAVGXPHFMVZLNH-UHFFFAOYSA-N
MW689.68 g/mol
LogP4.64
Rot. Bonds10

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

N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide (PubChem CID 165394712) has the molecular formula C30H41BrN8O4S and a molecular weight of 689.68 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
PubChem CID165394712
Molecular FormulaC30H41BrN8O4S
Molecular Weight689.68 g/mol
Exact Mass688.22
IUPAC NameN-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc(OC)c2NS(C)(=O)=O)n1
InChIInChI=1S/C30H41BrN8O4S/c1-20-17-24(27(43-4)18-25(20)39-11-9-21(10-12-39)38-15-13-37(2)14-16-38)34-30-32-19-22(31)29(35-30)33-23-7-6-8-26(42-3)28(23)36-44(5,40)41/h6-8,17-19,21,36H,9-16H2,1-5H3,(H2,32,33,34,35)
InChIKeyVAVGXPHFMVZLNH-UHFFFAOYSA-N
XLogP4.64
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.68
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide
CID 164871090
N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
CID 165395176
5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167682792
N-[4,5-dichloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395029
[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite
CID 175412641
5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155239883
N-[2-[[5-bromo-2-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
CID 165395086
N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide
CID 170547372
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
CID 165395069
7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 165391397
N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394520
N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871093

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide (CID 165394712) is N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc(OC)c2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The InChIKey is VAVGXPHFMVZLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN8O4S/c1-20-17-24(27(43-4)18-25(20)39-11-9-21(10-12-39)38-15-13-37(2)14-16-38)34-30-32-19-22(31)29(35-30)33-23-7-6-8-26(42-3)28(23)36-44(5,40)41/h6-8,17-19,21,36H,9-16H2,1-5H3,(H2,32,33,34,35).
What are the key properties of N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide has a molecular weight of 689.68 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 165394712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).