N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C31H39N9O3S — CID 168834040

IUPACN-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESC=Cc1cnc(Nc2cc(C(C)C)c(N3CCC(N)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
InChIInChI=1S/C31H39N9O3S/c1-7-20-18-35-31(37-25-16-22(19(2)3)26(17-27(25)43-5)40-14-10-21(32)11-15-40)38-30(20)36-24-9-8-23-28(34-13-12-33-23)29(24)39(4)44(6,41)42/h7-9,12-13,16-19,21H,1,10-11,14-15,32H2,2-6H3,(H2,35,36,37,38)
InChIKeyLQCIEAPSMNWNFL-UHFFFAOYSA-N
MW617.78 g/mol
LogP5.01
Rot. Bonds10

About N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 168834040) has the molecular formula C31H39N9O3S and a molecular weight of 617.78 g/mol. Its IUPAC name is N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
PubChem CID168834040
Molecular FormulaC31H39N9O3S
Molecular Weight617.78 g/mol
Exact Mass617.29
IUPAC NameN-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
SMILESC=Cc1cnc(Nc2cc(C(C)C)c(N3CCC(N)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
InChIInChI=1S/C31H39N9O3S/c1-7-20-18-35-31(37-25-16-22(19(2)3)26(17-27(25)43-5)40-14-10-21(32)11-15-40)38-30(20)36-24-9-8-23-28(34-13-12-33-23)29(24)39(4)44(6,41)42/h7-9,12-13,16-19,21H,1,10-11,14-15,32H2,2-6H3,(H2,35,36,37,38)
InChIKeyLQCIEAPSMNWNFL-UHFFFAOYSA-N
XLogP5.01
TPSA151.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[[2-[4-(4-aminopiperidin-1-yl)-5-benzyl-2-methoxyanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 168834105
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-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-[[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
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-[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-[[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-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278262
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-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278178
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
N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278387

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of 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) is N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is C=Cc1cnc(Nc2cc(C(C)C)c(N3CCC(N)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O.
What is the InChIKey of N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is LQCIEAPSMNWNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O3S/c1-7-20-18-35-31(37-25-16-22(19(2)3)26(17-27(25)43-5)40-14-10-21(32)11-15-40)38-30(20)36-24-9-8-23-28(34-13-12-33-23)29(24)39(4)44(6,41)42/h7-9,12-13,16-19,21H,1,10-11,14-15,32H2,2-6H3,(H2,35,36,37,38).
What are the key properties of N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?
N-[6-[[2-[4-(4-aminopiperidin-1-yl)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 617.78 g/mol, XLogP of 5.01, 10 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)-2-methoxy-5-propan-2-ylanilino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168834040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).