N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C₃₄H₄₁BrN₁₂O₃S — CID 170778538

About N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 170778538) has the molecular formula C₃₄H₄₁BrN₁₂O₃S and a molecular weight of 780.77 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 170778538
• Molecular Formula: C₃₄H₄₁BrN₁₂O₃S
• Molecular Weight: 780.77 g/mol
• Exact Mass: 779.25
• IUPAC Name: N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: [2H]C([2H])([2H])Oc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C34H41BrN12O3S/c1-44-13-15-46(16-14-44)23-7-11-47(12-8-23)29-18-30(50-3)28(17-24(29)22-19-39-45(2)21-22)41-34-38-20-25(35)33(42-34)40-27-6-5-26-31(37-10-9-36-26)32(27)43-51(4,48)49/h5-6,9-10,17-21,23,43H,7-8,11-16H2,1-4H3,(H2,38,40,41,42)/i3D3
• InChIKey: BOIFXUSOOOUCKV-HPRDVNIFSA-N
• XLogP: 4.67
• TPSA: 158.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 170778538) is N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is [2H]C([2H])([2H])Oc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is BOIFXUSOOOUCKV-HPRDVNIFSA-N. The full InChI is InChI=1S/C34H41BrN12O3S/c1-44-13-15-46(16-14-44)23-7-11-47(12-8-23)29-18-30(50-3)28(17-24(29)22-19-39-45(2)21-22)41-34-38-20-25(35)33(42-34)40-27-6-5-26-31(37-10-9-36-26)32(27)43-51(4,48)49/h5-6,9-10,17-21,23,43H,7-8,11-16H2,1-4H3,(H2,38,40,41,42)/i3D3.

What are the key properties of N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 780.77 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 170778538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170778538 — identifiers, structure, computed properties (public domain)

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