2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H25ClN4O3Si — CID 142416302

IUPAC2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(OC3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H25ClN4O3Si/c1-27(2,3)9-8-25-12-23-11-13(10-20)15-16(23)21-18(19)22-17(15)26-14-4-6-24-7-5-14/h11,14H,4-9,12H2,1-3H3
InChIKeyVTBQNTCTYASNHS-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.83
Rot. Bonds7

About 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142416302) has the molecular formula C18H25ClN4O3Si and a molecular weight of 408.96 g/mol. Its IUPAC name is 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID142416302
Molecular FormulaC18H25ClN4O3Si
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(OC3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H25ClN4O3Si/c1-27(2,3)9-8-25-12-23-11-13(10-20)15-16(23)21-18(19)22-17(15)26-14-4-6-24-7-5-14/h11,14H,4-9,12H2,1-3H3
InChIKeyVTBQNTCTYASNHS-UHFFFAOYSA-N
XLogP3.83
TPSA82.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416386
2-[(2-chloro-4-cyclopentyloxy-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86726423
4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide
CID 86726454
6-chloro-4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436040
2-[(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86679621
4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
CID 175993151
tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate
CID 123862710
2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 133061792
4-cyclopropyl-6-[(1,4-dimethylpyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 140943320
2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 86726484
6-chloro-N-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 154698326
2-[[4-chloro-2-(1-methylpiperidin-4-yl)oxyimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 156708312

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142416302) is 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)c2c(OC3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is VTBQNTCTYASNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3Si/c1-27(2,3)9-8-25-12-23-11-13(10-20)15-16(23)21-18(19)22-17(15)26-14-4-6-24-7-5-14/h11,14H,4-9,12H2,1-3H3.
What are the key properties of 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 408.96 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142416302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).