[1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate

C26H23N5O6S — CID 166038663

IUPAC[1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(Oc1ccc(COc2cnc3oc(-c4cc(C)ncn4)nc3c2)nc1)C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23N5O6S/c1-17-3-7-22(8-4-17)38(32,33)36-10-9-34-20-6-5-19(27-13-20)15-35-21-12-24-25(28-14-21)37-26(31-24)23-11-18(2)29-16-30-23/h3-8,11-14,16H,9-10,15H2,1-2H3/i9D2,10D2
InChIKeyITJSKGSUTMHZBB-YQUBHJMPSA-N
MW537.59 g/mol
LogP4.05
Rot. Bonds10

About [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate

[1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate (PubChem CID 166038663) has the molecular formula C26H23N5O6S and a molecular weight of 537.59 g/mol. Its IUPAC name is [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate
PubChem CID166038663
Molecular FormulaC26H23N5O6S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC Name[1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(Oc1ccc(COc2cnc3oc(-c4cc(C)ncn4)nc3c2)nc1)C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23N5O6S/c1-17-3-7-22(8-4-17)38(32,33)36-10-9-34-20-6-5-19(27-13-20)15-35-21-12-24-25(28-14-21)37-26(31-24)23-11-18(2)29-16-30-23/h3-8,11-14,16H,9-10,15H2,1-2H3/i9D2,10D2
InChIKeyITJSKGSUTMHZBB-YQUBHJMPSA-N
XLogP4.05
TPSA139.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

6-[(5-methoxy-2-pyridinyl)methoxy]-2-(2-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridine
CID 166038673
5-[[5-(methoxymethoxy)-2-pyridinyl]methoxy]-2-(6-methyl-3-pyridinyl)-1,3-benzoxazole
CID 166644722
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate
CID 86584502
(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
CID 175824893
N-methyl-5-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridine-2-carboxamide
CID 157274002
2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
CID 155091413
2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
CID 47023809
[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite
CID 177055158
2-methyl-6-[(2-pyridin-3-yl-[1,3]oxazolo[5,4-b]pyridin-6-yl)oxymethyl]pyridazin-3-one
CID 118905318
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
2-(1-benzofuran-2-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole
CID 118905509

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate (CID 166038663) is [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate is [2H]C([2H])(Oc1ccc(COc2cnc3oc(-c4cc(C)ncn4)nc3c2)nc1)C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate?
The InChIKey is ITJSKGSUTMHZBB-YQUBHJMPSA-N. The full InChI is InChI=1S/C26H23N5O6S/c1-17-3-7-22(8-4-17)38(32,33)36-10-9-34-20-6-5-19(27-13-20)15-35-21-12-24-25(28-14-21)37-26(31-24)23-11-18(2)29-16-30-23/h3-8,11-14,16H,9-10,15H2,1-2H3/i9D2,10D2.
What are the key properties of [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate?
[1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate has a molecular weight of 537.59 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetradeuterio-2-[[6-[[2-(6-methylpyrimidin-4-yl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]oxymethyl]-3-pyridinyl]oxy]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 166038663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).