N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide

C31H40BrN11O3S — CID 169278082

About N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide

N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide (PubChem CID 169278082) has the molecular formula C31H40BrN11O3S and a molecular weight of 726.71 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide
• PubChem CID: 169278082
• Molecular Formula: C31H40BrN11O3S
• Molecular Weight: 726.71 g/mol
• Exact Mass: 725.22
• IUPAC Name: N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide
• SMILES: CCN(c1c(Nc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3OC)ncc2Br)ccc2nccnc12)S(C)(=O)=O
• InChI: InChI=1S/C31H40BrN11O3S/c1-5-43(47(4,44)45)28-24(7-6-23-27(28)34-13-12-33-23)36-29-22(32)20-35-31(39-29)37-25-8-9-26(38-30(25)46-3)42-14-10-21(11-15-42)41-18-16-40(2)17-19-41/h6-9,12-13,20-21H,5,10-11,14-19H2,1-4H3,(H2,35,36,37,39)
• InChIKey: VMPOGSGNFMBFRH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 144.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide (CID 169278082) is N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide is CCN(c1c(Nc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3OC)ncc2Br)ccc2nccnc12)S(C)(=O)=O.

What is the InChIKey of N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide?

The InChIKey is VMPOGSGNFMBFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN11O3S/c1-5-43(47(4,44)45)28-24(7-6-23-27(28)34-13-12-33-23)36-29-22(32)20-35-31(39-29)37-25-8-9-26(38-30(25)46-3)42-14-10-21(11-15-42)41-18-16-40(2)17-19-41/h6-9,12-13,20-21H,5,10-11,14-19H2,1-4H3,(H2,35,36,37,39).

What are the key properties of N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide?

N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide has a molecular weight of 726.71 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 169278082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).