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

C33H44N10O3S — CID 169278249

About 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

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 (PubChem CID 169278249) has the molecular formula C33H44N10O3S and a molecular weight of 660.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169278249
• Molecular Formula: C33H44N10O3S
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.33
• IUPAC Name: 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
• SMILES: CCc1cc(Nc2nccc(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H44N10O3S/c1-6-23-21-27(29(46-4)22-28(23)43-15-10-24(11-16-43)42-19-17-40(2)18-20-42)38-33-36-12-9-30(39-33)37-26-8-7-25-31(35-14-13-34-25)32(26)41(3)47(5,44)45/h7-9,12-14,21-22,24H,6,10-11,15-20H2,1-5H3,(H2,36,37,38,39)
• InChIKey: QIININYJWRFIJA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cc(Nc2nccc(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is QIININYJWRFIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N10O3S/c1-6-23-21-27(29(46-4)22-28(23)43-15-10-24(11-16-43)42-19-17-40(2)18-20-42)38-33-36-12-9-30(39-33)37-26-8-7-25-31(35-14-13-34-25)32(26)41(3)47(5,44)45/h7-9,12-14,21-22,24H,6,10-11,15-20H2,1-5H3,(H2,36,37,38,39).

What are the key properties of 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?

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 has a molecular weight of 660.85 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169278249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).