3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide

C24H23N5O5S — CID 89078139

IUPAC3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide
SMILES[2H]c1nc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC([2H])([2H])[2H])c2Oc2ccccc2OC([2H])([2H])[2H])c([2H])c(C)c1C
InChIInChI=1S/C24H23N5O5S/c1-15-13-20(26-14-16(15)2)35(30,31)29-23-21(34-19-8-6-5-7-18(19)32-3)24(33-4)28-22(27-23)17-9-11-25-12-10-17/h5-14H,1-4H3,(H,27,28,29)/i3D3,4D3,13D,14D
InChIKeyMQFBHFNFUIJSAA-BOTIRALSSA-N
MW501.59 g/mol
LogP4.16
Rot. Bonds10

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

3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide (PubChem CID 89078139) has the molecular formula C24H23N5O5S and a molecular weight of 501.59 g/mol. Its IUPAC name is 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide
PubChem CID89078139
Molecular FormulaC24H23N5O5S
Molecular Weight501.59 g/mol
Exact Mass501.19
IUPAC Name3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide
SMILES[2H]c1nc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC([2H])([2H])[2H])c2Oc2ccccc2OC([2H])([2H])[2H])c([2H])c(C)c1C
InChIInChI=1S/C24H23N5O5S/c1-15-13-20(26-14-16(15)2)35(30,31)29-23-21(34-19-8-6-5-7-18(19)32-3)24(33-4)28-22(27-23)17-9-11-25-12-10-17/h5-14H,1-4H3,(H,27,28,29)/i3D3,4D3,13D,14D
InChIKeyMQFBHFNFUIJSAA-BOTIRALSSA-N
XLogP4.16
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide?
The IUPAC name of 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) is 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide?
The canonical SMILES for 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide is [2H]c1nc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC([2H])([2H])[2H])c2Oc2ccccc2OC([2H])([2H])[2H])c([2H])c(C)c1C.
What is the InChIKey of 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide?
The InChIKey is MQFBHFNFUIJSAA-BOTIRALSSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-15-13-20(26-14-16(15)2)35(30,31)29-23-21(34-19-8-6-5-7-18(19)32-3)24(33-4)28-22(27-23)17-9-11-25-12-10-17/h5-14H,1-4H3,(H,27,28,29)/i3D3,4D3,13D,14D.
What are the key properties of 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide?
3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide has a molecular weight of 501.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dideuterio-4,5-dimethyl-N-[2-pyridin-4-yl-6-(trideuteriomethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 89078139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).