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

C58H71Br2ClN16O6S2 — CID 167638951

IUPAC1-(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
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(C)cc1N.COc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2CS(C)(=O)=O)n1.CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12
InChIInChI=1S/C29H35BrN8O3S.C15H25N3O.C14H11BrClN5O2S/c1-18-14-24(26(41-4)15-25(18)38-12-8-19(9-13-38)37(2)3)35-29-33-16-21(30)28(36-29)34-22-6-7-23-27(32-11-10-31-23)20(22)17-42(5,39)40;1-11-9-13(16)15(19-4)10-14(11)18-7-5-12(6-8-18)17(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13/h6-7,10-11,14-16,19H,8-9,12-13,17H2,1-5H3,(H2,33,34,35,36);9-10,12H,5-8,16H2,1-4H3;2-6H,7H2,1H3,(H,19,20,21)
InChIKeyOWTIKDRSAVFRTA-UHFFFAOYSA-N
MW1347.71 g/mol
LogP10.30
Rot. Bonds16

About 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

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 (PubChem CID 167638951) has the molecular formula C58H71Br2ClN16O6S2 and a molecular weight of 1347.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID167638951
Molecular FormulaC58H71Br2ClN16O6S2
Molecular Weight1347.71 g/mol
Exact Mass1344.32
IUPAC Name1-(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
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(C)cc1N.COc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2CS(C)(=O)=O)n1.CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12
InChIInChI=1S/C29H35BrN8O3S.C15H25N3O.C14H11BrClN5O2S/c1-18-14-24(26(41-4)15-25(18)38-12-8-19(9-13-38)37(2)3)35-29-33-16-21(30)28(36-29)34-22-6-7-23-27(32-11-10-31-23)20(22)17-42(5,39)40;1-11-9-13(16)15(19-4)10-14(11)18-7-5-12(6-8-18)17(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13/h6-7,10-11,14-16,19H,8-9,12-13,17H2,1-5H3,(H2,33,34,35,36);9-10,12H,5-8,16H2,1-4H3;2-6H,7H2,1H3,(H,19,20,21)
InChIKeyOWTIKDRSAVFRTA-UHFFFAOYSA-N
XLogP10.30
TPSA264.93 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.71
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

CID 167684851
CID 167684851
CID 167598861
CID 167598861
CID 167619963
CID 167619963
CID 167618595
CID 167618595
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
5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 167568052
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
5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline
CID 167571716
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide;N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]methanesulfonamide;2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
CID 167670189
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
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167659446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(N(C)C)CC2)c(C)cc1N.COc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2CS(C)(=O)=O)n1.CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12.
What is the InChIKey of 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?
The InChIKey is OWTIKDRSAVFRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN8O3S.C15H25N3O.C14H11BrClN5O2S/c1-18-14-24(26(41-4)15-25(18)38-12-8-19(9-13-38)37(2)3)35-29-33-16-21(30)28(36-29)34-22-6-7-23-27(32-11-10-31-23)20(22)17-42(5,39)40;1-11-9-13(16)15(19-4)10-14(11)18-7-5-12(6-8-18)17(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13/h6-7,10-11,14-16,19H,8-9,12-13,17H2,1-5H3,(H2,33,34,35,36);9-10,12H,5-8,16H2,1-4H3;2-6H,7H2,1H3,(H,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 1347.71 g/mol, XLogP of 10.30, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167638951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).