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

C36H48N10O3S — CID 168834046

About 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

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 (PubChem CID 168834046) has the molecular formula C36H48N10O3S and a molecular weight of 700.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168834046
• Molecular Formula: C36H48N10O3S
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.36
• IUPAC Name: 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
• SMILES: C=Cc1cnc(Nc2cc(CC)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(=O)(=O)CC
• InChI: InChI=1S/C36H48N10O3S/c1-7-25-22-30(32(49-6)23-31(25)46-16-12-27(13-17-46)45-20-18-43(4)19-21-45)41-36-39-24-26(8-2)35(42-36)40-29-11-10-28-33(38-15-14-37-28)34(29)44(5)50(47,48)9-3/h8,10-11,14-15,22-24,27H,2,7,9,12-13,16-21H2,1,3-6H3,(H2,39,40,41,42)
• InChIKey: XSXFEOLGRAMJAX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=Cc1cnc(Nc2cc(CC)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(=O)(=O)CC.

What is the InChIKey of 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?

The InChIKey is XSXFEOLGRAMJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N10O3S/c1-7-25-22-30(32(49-6)23-31(25)46-16-12-27(13-17-46)45-20-18-43(4)19-21-45)41-36-39-24-26(8-2)35(42-36)40-29-11-10-28-33(38-15-14-37-28)34(29)44(5)50(47,48)9-3/h8,10-11,14-15,22-24,27H,2,7,9,12-13,16-21H2,1,3-6H3,(H2,39,40,41,42).

What are the key properties of 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?

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 has a molecular weight of 700.91 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168834046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).