N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C26H27ClN8O2S — CID 168834023

About N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 168834023) has the molecular formula C26H27ClN8O2S and a molecular weight of 551.08 g/mol. Its IUPAC name is N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 168834023
• Molecular Formula: C26H27ClN8O2S
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: C=Cc1cnc(Nc2cc3c(cc2Cl)CCN(C)C3)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
• InChI: InChI=1S/C26H27ClN8O2S/c1-5-16-14-30-26(32-22-13-18-15-34(2)11-8-17(18)12-19(22)27)33-25(16)31-21-7-6-20-23(29-10-9-28-20)24(21)35(3)38(4,36)37/h5-7,9-10,12-14H,1,8,11,15H2,2-4H3,(H2,30,31,32,33)
• InChIKey: CWNCIPWEGUNSDI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.08
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 168834023) is N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is C=Cc1cnc(Nc2cc3c(cc2Cl)CCN(C)C3)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O.

What is the InChIKey of N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is CWNCIPWEGUNSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O2S/c1-5-16-14-30-26(32-22-13-18-15-34(2)11-8-17(18)12-19(22)27)33-25(16)31-21-7-6-20-23(29-10-9-28-20)24(21)35(3)38(4,36)37/h5-7,9-10,12-14H,1,8,11,15H2,2-4H3,(H2,30,31,32,33).

What are the key properties of N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 551.08 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-ethenylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168834023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).