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

C37H50N10O3S — CID 168834001

About 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

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 (PubChem CID 168834001) has the molecular formula C37H50N10O3S and a molecular weight of 714.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168834001
• Molecular Formula: C37H50N10O3S
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.38
• IUPAC Name: 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
• SMILES: CCc1cc(Nc2ncc(C=C(C)C)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C37H50N10O3S/c1-8-26-22-31(33(50-6)23-32(26)47-15-11-28(12-16-47)46-19-17-44(4)18-20-46)42-37-40-24-27(21-25(2)3)36(43-37)41-30-10-9-29-34(39-14-13-38-29)35(30)45(5)51(7,48)49/h9-10,13-14,21-24,28H,8,11-12,15-20H2,1-7H3,(H2,40,41,42,43)
• InChIKey: WJTNWIRBLZHCTA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	5.51
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]-5-(2-methylprop-1-enyl)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]-5-(2-methylprop-1-enyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 168834001) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cc(Nc2ncc(C=C(C)C)c(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]-5-(2-methylprop-1-enyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is WJTNWIRBLZHCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N10O3S/c1-8-26-22-31(33(50-6)23-32(26)47-15-11-28(12-16-47)46-19-17-44(4)18-20-46)42-37-40-24-27(21-25(2)3)36(43-37)41-30-10-9-29-34(39-14-13-38-29)35(30)45(5)51(7,48)49/h9-10,13-14,21-24,28H,8,11-12,15-20H2,1-7H3,(H2,40,41,42,43).

What are the key properties of 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?

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 has a molecular weight of 714.94 g/mol, XLogP of 5.51, 11 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]-5-(2-methylprop-1-enyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168834001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).