2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid

C36H46BCl3N6O4Si2 — CID 159692426

IUPAC2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccccc3)nc(Cl)nc21.C[Si](C)(C)CCOCn1ccc2c(Cl)nc(Cl)nc21.OB(O)c1ccccc1
InChIInChI=1S/C18H22ClN3OSi.C12H17Cl2N3OSi.C6H7BO2/c1-24(2,3)12-11-23-13-22-10-9-15-16(14-7-5-4-6-8-14)20-18(19)21-17(15)22;1-19(2,3)7-6-18-8-17-5-4-9-10(13)15-12(14)16-11(9)17;8-7(9)6-4-2-1-3-5-6/h4-10H,11-13H2,1-3H3;4-5H,6-8H2,1-3H3;1-5,8-9H
InChIKeyMWOUTGOGSUUVBY-UHFFFAOYSA-N
MW800.15 g/mol
LogP8.48
Rot. Bonds12

About 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid

2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid (PubChem CID 159692426) has the molecular formula C36H46BCl3N6O4Si2 and a molecular weight of 800.15 g/mol. Its IUPAC name is 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid
PubChem CID159692426
Molecular FormulaC36H46BCl3N6O4Si2
Molecular Weight800.15 g/mol
Exact Mass798.23
IUPAC Name2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccccc3)nc(Cl)nc21.C[Si](C)(C)CCOCn1ccc2c(Cl)nc(Cl)nc21.OB(O)c1ccccc1
InChIInChI=1S/C18H22ClN3OSi.C12H17Cl2N3OSi.C6H7BO2/c1-24(2,3)12-11-23-13-22-10-9-15-16(14-7-5-4-6-8-14)20-18(19)21-17(15)22;1-19(2,3)7-6-18-8-17-5-4-9-10(13)15-12(14)16-11(9)17;8-7(9)6-4-2-1-3-5-6/h4-10H,11-13H2,1-3H3;4-5H,6-8H2,1-3H3;1-5,8-9H
InChIKeyMWOUTGOGSUUVBY-UHFFFAOYSA-N
XLogP8.48
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.15
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[4-Chloro-2-(6-morpholin-4-ylpyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 71271911
2-[[4-Chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 71563159
4-chloro-6-(4-(4-(2,2-difluoroethyl)piperazin-1-yl)phenyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 131744742
[6-Fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]-tri(propan-2-yl)silane
CID 140752047
2-[[4-Chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 142410427
2-[[4-Chloro-2-[5-(trifluoromethyl)pyridin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 142533708
2-[[4-Chloro-2-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
CID 142533713
2-[[4-Chloro-2-[6-(trifluoromethyl)pyridin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 142533718
2-[[4-Chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 142533724
2-[[4-Chloro-2-iodo-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 161726955
2-[[4-Chloro-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 165156359
2-[[4-Chloro-3-(3-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 165156602

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid?
The IUPAC name of 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid (CID 159692426) is 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid.
What is the SMILES notation for 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid?
The canonical SMILES for 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid is C[Si](C)(C)CCOCn1ccc2c(-c3ccccc3)nc(Cl)nc21.C[Si](C)(C)CCOCn1ccc2c(Cl)nc(Cl)nc21.OB(O)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid?
The InChIKey is MWOUTGOGSUUVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OSi.C12H17Cl2N3OSi.C6H7BO2/c1-24(2,3)12-11-23-13-22-10-9-15-16(14-7-5-4-6-8-14)20-18(19)21-17(15)22;1-19(2,3)7-6-18-8-17-5-4-9-10(13)15-12(14)16-11(9)17;8-7(9)6-4-2-1-3-5-6/h4-10H,11-13H2,1-3H3;4-5H,6-8H2,1-3H3;1-5,8-9H.
What are the key properties of 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid?
2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid has a molecular weight of 800.15 g/mol, XLogP of 8.48, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;phenylboronic acid is sourced from PubChem (CID 159692426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).