3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide

C23H21N5O5S — CID 46183978

IUPAC3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
SMILES[2H]c1nc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC([2H])([2H])[2H])c2Oc2c([2H])c([2H])c([2H])c([2H])c2OC([2H])([2H])[2H])c([2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,14D
InChIKeyYBWLTKFZAOSWSM-XXOHKDRQSA-N
MW495.62 g/mol
LogP3.85
Rot. Bonds11

About 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide

3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide (PubChem CID 46183978) has the molecular formula C23H21N5O5S and a molecular weight of 495.62 g/mol. Its IUPAC name is 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound Name3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
PubChem CID46183978
Molecular FormulaC23H21N5O5S
Molecular Weight495.62 g/mol
Exact Mass495.23
IUPAC Name3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
SMILES[2H]c1nc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC([2H])([2H])[2H])c2Oc2c([2H])c([2H])c([2H])c([2H])c2OC([2H])([2H])[2H])c([2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,14D
InChIKeyYBWLTKFZAOSWSM-XXOHKDRQSA-N
XLogP3.85
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide with MolForge

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Related Compounds

N-[2-pyridin-4-yl-5-(2,3,4,5-tetradeuterio-6-methoxyphenoxy)-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
CID 46185728
N-[6-methoxy-2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 46186758
N,3,4,6-tetradeuterio-N-[2-(2,3,5,6-tetradeuterio-4-pyridinyl)-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
CID 46185231
3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide
CID 89078139
N-[6-methoxy-2-pyridin-4-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
CID 46185727
N-[6-methoxy-2-(2,3,5,6-tetradeuterio-4-pyridinyl)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
CID 46185987
N-[6-methoxy-5-(2-methylphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 71158041
5-(hydroxymethyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]pyridine-2-sulfonamide
CID 11569523
3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 25217388
N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 18184249
5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide
CID 91406255
N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10145604

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide?
The IUPAC name of 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide (CID 46183978) is 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide.
What is the SMILES notation for 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide?
The canonical SMILES for 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide is [2H]c1nc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC([2H])([2H])[2H])c2Oc2c([2H])c([2H])c([2H])c([2H])c2OC([2H])([2H])[2H])c([2H])c([2H])c1C([2H])([2H])[2H].
What is the InChIKey of 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide?
The InChIKey is YBWLTKFZAOSWSM-XXOHKDRQSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,14D.
What are the key properties of 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide?
3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide has a molecular weight of 495.62 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trideuterio-N-[2-pyridin-4-yl-5-[2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)phenoxy]-6-(trideuteriomethoxy)pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 46183978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).