2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C19H23ClN4O4Si — CID 123931462

IUPAC2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cn(COCC[Si](C)(C)C)c2nc(Cl)nc(Oc3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C19H23ClN4O4Si/c1-13-11-23(12-27-8-9-29(2,3)4)17-16(13)18(22-19(20)21-17)28-15-7-5-6-14(10-15)24(25)26/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyLHIDKDIKEQXANS-UHFFFAOYSA-N
MW434.96 g/mol
LogP5.41
Rot. Bonds8

About 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123931462) has the molecular formula C19H23ClN4O4Si and a molecular weight of 434.96 g/mol. Its IUPAC name is 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID123931462
Molecular FormulaC19H23ClN4O4Si
Molecular Weight434.96 g/mol
Exact Mass434.12
IUPAC Name2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cn(COCC[Si](C)(C)C)c2nc(Cl)nc(Oc3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C19H23ClN4O4Si/c1-13-11-23(12-27-8-9-29(2,3)4)17-16(13)18(22-19(20)21-17)28-15-7-5-6-14(10-15)24(25)26/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyLHIDKDIKEQXANS-UHFFFAOYSA-N
XLogP5.41
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 55.41
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N,N-dimethylaniline
CID 71456896
N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
CID 71458743
4-[7-(2-Methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
CID 71460563
N,N-dimethyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
CID 71462270
4-[7-(3-Methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
CID 71456894
3-(7-Propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
CID 71462269
9-(Ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole
CID 50924652
Trimethyl-[2-[(4-phenoxypyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane
CID 86240643
3-Bromo-4-(2-fluoro-4-nitrophenoxy)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrrolo[2,3-b]pyridine
CID 21081597
4-(2-fluoro-4-nitrophenoxy)-1-((2-(trimethylsilyl)ethoxy) methyl)-1H-pyrrolo[2,3-b]pyridine
CID 21081635
4-(2-Fluoro-4-nitrophenoxy)-3-(pyridin-4-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrrolo[2,3-b]pyridine
CID 21081639
5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-(2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 58407955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 123931462) is 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is Cc1cn(COCC[Si](C)(C)C)c2nc(Cl)nc(Oc3cccc([N+](=O)[O-])c3)c12.
What is the InChIKey of 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LHIDKDIKEQXANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4Si/c1-13-11-23(12-27-8-9-29(2,3)4)17-16(13)18(22-19(20)21-17)28-15-7-5-6-14(10-15)24(25)26/h5-7,10-11H,8-9,12H2,1-4H3.
What are the key properties of 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 434.96 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-methyl-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123931462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).