N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C26H34N6O3S — CID 153456288

About N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 153456288) has the molecular formula C26H34N6O3S and a molecular weight of 528.77 g/mol. Its IUPAC name is N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 153456288
• Molecular Formula: C26H34N6O3S
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.35
• IUPAC Name: N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: [2H]C([2H])([2H])C(C)(NS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(OC([2H])([2H])C([2H])([2H])N4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])cc3)n2)c1)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H34N6O3S/c1-26(2,3)31-36(33,34)23-8-6-7-21(19-23)28-24-13-14-27-25(30-24)29-20-9-11-22(12-10-20)35-18-17-32-15-4-5-16-32/h6-14,19,31H,4-5,15-18H2,1-3H3,(H2,27,28,29,30)/i1D3,2D3,4D2,5D2,15D2,16D2,17D2,18D2
• InChIKey: UJPJAFVZGYSKKE-MWNLSKNMSA-N
• XLogP: 4.52
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 153456288) is N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is [2H]C([2H])([2H])C(C)(NS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(OC([2H])([2H])C([2H])([2H])N4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])cc3)n2)c1)C([2H])([2H])[2H].

What is the InChIKey of N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is UJPJAFVZGYSKKE-MWNLSKNMSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-26(2,3)31-36(33,34)23-8-6-7-21(19-23)28-24-13-14-27-25(30-24)29-20-9-11-22(12-10-20)35-18-17-32-15-4-5-16-32/h6-14,19,31H,4-5,15-18H2,1-3H3,(H2,27,28,29,30)/i1D3,2D3,4D2,5D2,15D2,16D2,17D2,18D2.

What are the key properties of N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 528.77 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 153456288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).