4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide

C27H29N5O6S — CID 59818114

About 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 59818114) has the molecular formula C27H29N5O6S and a molecular weight of 556.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 59818114
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.22
• IUPAC Name: 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
• SMILES: [2H]C([2H])([2H])Oc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OC([2H])([2H])CO
• InChI: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/i4D3,17D2
• InChIKey: GJPICJJJRGTNOD-WESJPTPPSA-N
• XLogP: 4.20
• TPSA: 145.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide (CID 59818114) is 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide is [2H]C([2H])([2H])Oc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OC([2H])([2H])CO.

What is the InChIKey of 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is GJPICJJJRGTNOD-WESJPTPPSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/i4D3,17D2.

What are the key properties of 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 556.66 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59818114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).