N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C35H39N9O3S — CID 168834105

IUPACN-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESC=Cc1cnc(Nc2cc(Cc3ccccc3)c(N3CCC(N)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
InChIInChI=1S/C35H39N9O3S/c1-5-24-22-39-35(42-34(24)40-28-12-11-27-32(38-16-15-37-27)33(28)43(2)48(4,45)46)41-29-20-25(19-23-9-7-6-8-10-23)30(21-31(29)47-3)44-17-13-26(36)14-18-44/h5-12,15-16,20-22,26H,1,13-14,17-19,36H2,2-4H3,(H2,39,40,41,42)
InChIKeySZENGVVIFZKKMC-UHFFFAOYSA-N
MW665.82 g/mol
LogP5.47
Rot. Bonds11

About N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 168834105) has the molecular formula C35H39N9O3S and a molecular weight of 665.82 g/mol. Its IUPAC name is N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
PubChem CID168834105
Molecular FormulaC35H39N9O3S
Molecular Weight665.82 g/mol
Exact Mass665.29
IUPAC NameN-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESC=Cc1cnc(Nc2cc(Cc3ccccc3)c(N3CCC(N)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
InChIInChI=1S/C35H39N9O3S/c1-5-24-22-39-35(42-34(24)40-28-12-11-27-32(38-16-15-37-27)33(28)43(2)48(4,45)46)41-29-20-25(19-23-9-7-6-8-10-23)30(21-31(29)47-3)44-17-13-26(36)14-18-44/h5-12,15-16,20-22,26H,1,13-14,17-19,36H2,2-4H3,(H2,39,40,41,42)
InChIKeySZENGVVIFZKKMC-UHFFFAOYSA-N
XLogP5.47
TPSA151.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 168834040
N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278138
N-[6-[[5-ethenyl-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide
CID 168834046
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
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
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-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 165394707
6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170246518
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
CID 167619963
CID 167619963
N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278249
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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 168834105) is N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is C=Cc1cnc(Nc2cc(Cc3ccccc3)c(N3CCC(N)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O.
What is the InChIKey of N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is SZENGVVIFZKKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O3S/c1-5-24-22-39-35(42-34(24)40-28-12-11-27-32(38-16-15-37-27)33(28)43(2)48(4,45)46)41-29-20-25(19-23-9-7-6-8-10-23)30(21-31(29)47-3)44-17-13-26(36)14-18-44/h5-12,15-16,20-22,26H,1,13-14,17-19,36H2,2-4H3,(H2,39,40,41,42).
What are the key properties of N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 665.82 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168834105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).