4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol

C19H30ClN3O3Si — CID 175993151

IUPAC4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C19H30ClN3O3Si/c1-19(24)8-5-14(6-9-19)26-17-15-7-10-23(16(15)21-18(20)22-17)13-25-11-12-27(2,3)4/h7,10,14,24H,5-6,8-9,11-13H2,1-4H3
InChIKeyDGRXEWWXGIRTQL-UHFFFAOYSA-N
MW412.01 g/mol
LogP4.47
Rot. Bonds7

About 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol

4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol (PubChem CID 175993151) has the molecular formula C19H30ClN3O3Si and a molecular weight of 412.01 g/mol. Its IUPAC name is 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
PubChem CID175993151
Molecular FormulaC19H30ClN3O3Si
Molecular Weight412.01 g/mol
Exact Mass411.17
IUPAC Name4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C19H30ClN3O3Si/c1-19(24)8-5-14(6-9-19)26-17-15-7-10-23(16(15)21-18(20)22-17)13-25-11-12-27(2,3)4/h7,10,14,24H,5-6,8-9,11-13H2,1-4H3
InChIKeyDGRXEWWXGIRTQL-UHFFFAOYSA-N
XLogP4.47
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.01
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-chloro-N-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 154698326
2-[(2-chloro-4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 87223684
2-[(2-chloro-4-cyclopentyloxy-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86726423
2-[[2-chloro-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 177211662
4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide
CID 86726454
2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416302
2-[[6-chloro-4-(2,4,6-trichlorophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 101395266
2-chloro-N-(2-methylsulfonylethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 154698165
4-chloro-N'-cyclooctyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbohydrazide
CID 59292010
2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 86726484
2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 130333156
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71258387

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol (CID 175993151) is 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol is CC1(O)CCC(Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)CC1.
What is the InChIKey of 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
The InChIKey is DGRXEWWXGIRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O3Si/c1-19(24)8-5-14(6-9-19)26-17-15-7-10-23(16(15)21-18(20)22-17)13-25-11-12-27(2,3)4/h7,10,14,24H,5-6,8-9,11-13H2,1-4H3.
What are the key properties of 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol has a molecular weight of 412.01 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol is sourced from PubChem (CID 175993151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).