1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile

C26H33N9O2Si — CID 140828553

IUPAC1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
SMILESCC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4c(c3)ncn4COCC[Si](C)(C)C)nc12
InChIInChI=1S/C26H33N9O2Si/c1-26(2)25-30-20-23(33-13-17(11-27)14-33)31-21(32-24(20)35(25)6-7-37-26)18-10-19-22(28-12-18)34(15-29-19)16-36-8-9-38(3,4)5/h10,12,15,17H,6-9,13-14,16H2,1-5H3
InChIKeyJOKKBQODIDYQMG-UHFFFAOYSA-N
MW531.70 g/mol
LogP3.78
Rot. Bonds7

About 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile

1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (PubChem CID 140828553) has the molecular formula C26H33N9O2Si and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
PubChem CID140828553
Molecular FormulaC26H33N9O2Si
Molecular Weight531.70 g/mol
Exact Mass531.25
IUPAC Name1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
SMILESCC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4c(c3)ncn4COCC[Si](C)(C)C)nc12
InChIInChI=1S/C26H33N9O2Si/c1-26(2)25-30-20-23(33-13-17(11-27)14-33)31-21(32-24(20)35(25)6-7-37-26)18-10-19-22(28-12-18)34(15-29-19)16-36-8-9-38(3,4)5/h10,12,15,17H,6-9,13-14,16H2,1-5H3
InChIKeyJOKKBQODIDYQMG-UHFFFAOYSA-N
XLogP3.78
TPSA119.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile with MolForge

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Related Compounds

US10131675, Example 92
CID 122517488
US10131675, Example 150
CID 122517646
US10131675, Example 82
CID 122536081
US10131675, Example 36
CID 122536083
US10131675, Example 152
CID 122536084
US10131675, Example 49
CID 122536087
US10131675, Example 4
CID 122536093
US10703755, Example 272
CID 138700740
US10703755, Example 248
CID 138700824
US10703755, Example 249
CID 138701031
[(2S,6R)-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]methanol
CID 49792129
[(2S,6R)-6-[6-(diethylamino)purin-9-yl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]methanol
CID 49792321

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (CID 140828553) is 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile is CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4c(c3)ncn4COCC[Si](C)(C)C)nc12.
What is the InChIKey of 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The InChIKey is JOKKBQODIDYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2Si/c1-26(2)25-30-20-23(33-13-17(11-27)14-33)31-21(32-24(20)35(25)6-7-37-26)18-10-19-22(28-12-18)34(15-29-19)16-36-8-9-38(3,4)5/h10,12,15,17H,6-9,13-14,16H2,1-5H3.
What are the key properties of 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile has a molecular weight of 531.70 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-dimethyl-2-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 140828553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).