2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane

C18H22Br2Cl2FN7OSi — CID 158811597

IUPAC2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane
SMILESC[Si](C)(C)CCOCn1nc(Br)c2c(Cl)ncnc21.Clc1ncnc2c1C(Br)=NC2.[2H]CF
InChIInChI=1S/C11H16BrClN4OSi.C6H3BrClN3.CH3F/c1-19(2,3)5-4-18-7-17-11-8(9(12)16-17)10(13)14-6-15-11;7-5-4-3(1-9-5)10-2-11-6(4)8;1-2/h6H,4-5,7H2,1-3H3;2H,1H2;1H3/i;;1D
InChIKeyIUTJFIZMMNKEFO-PRQZKWGPSA-N
MW631.23 g/mol
LogP5.93
Rot. Bonds5

About 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane

2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane (PubChem CID 158811597) has the molecular formula C18H22Br2Cl2FN7OSi and a molecular weight of 631.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane.

Molecular Properties

Compound Name2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane
PubChem CID158811597
Molecular FormulaC18H22Br2Cl2FN7OSi
Molecular Weight631.23 g/mol
Exact Mass627.94
IUPAC Name2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane
SMILESC[Si](C)(C)CCOCn1nc(Br)c2c(Cl)ncnc21.Clc1ncnc2c1C(Br)=NC2.[2H]CF
InChIInChI=1S/C11H16BrClN4OSi.C6H3BrClN3.CH3F/c1-19(2,3)5-4-18-7-17-11-8(9(12)16-17)10(13)14-6-15-11;7-5-4-3(1-9-5)10-2-11-6(4)8;1-2/h6H,4-5,7H2,1-3H3;2H,1H2;1H3/i;;1D
InChIKeyIUTJFIZMMNKEFO-PRQZKWGPSA-N
XLogP5.93
TPSA90.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.23
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3,4-dibromopyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 168933803
trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 140776898
4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 152679074
2-[(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 140923779
[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-cyclopentylmethanone
CID 153450189
2-[(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 77230728
2-[[3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
CID 171781729
2-[[4-chloro-3-(difluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 167528226
2-[[3-(3-chlorophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
CID 175867784
2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177304121
3-(2-aminopyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58395989
2-[(5-bromo-3-methyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane
CID 170992560

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane?
The IUPAC name of 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane (CID 158811597) is 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane.
What is the SMILES notation for 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane?
The canonical SMILES for 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane is C[Si](C)(C)CCOCn1nc(Br)c2c(Cl)ncnc21.Clc1ncnc2c1C(Br)=NC2.[2H]CF.
What is the InChIKey of 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane?
The InChIKey is IUTJFIZMMNKEFO-PRQZKWGPSA-N. The full InChI is InChI=1S/C11H16BrClN4OSi.C6H3BrClN3.CH3F/c1-19(2,3)5-4-18-7-17-11-8(9(12)16-17)10(13)14-6-15-11;7-5-4-3(1-9-5)10-2-11-6(4)8;1-2/h6H,4-5,7H2,1-3H3;2H,1H2;1H3/i;;1D.
What are the key properties of 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane?
2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane has a molecular weight of 631.23 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane is sourced from PubChem (CID 158811597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).