2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C21H32N8O2Si — CID 140943254

IUPAC2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCOc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2c1ncn2COCC[Si](C)(C)C
InChIInChI=1S/C21H32N8O2Si/c1-8-31-19-17-18(28(13-23-17)14-30-9-10-32(5,6)7)25-20(26-19)24-16-11-29(27-15(16)2)21(3,4)12-22/h11,13H,8-10,14H2,1-7H3,(H,24,25,26)
InChIKeyQPJSQLNPKBOGMD-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.04
Rot. Bonds10

About 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 140943254) has the molecular formula C21H32N8O2Si and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID140943254
Molecular FormulaC21H32N8O2Si
Molecular Weight456.63 g/mol
Exact Mass456.24
IUPAC Name2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCOc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2c1ncn2COCC[Si](C)(C)C
InChIInChI=1S/C21H32N8O2Si/c1-8-31-19-17-18(28(13-23-17)14-30-9-10-32(5,6)7)25-20(26-19)24-16-11-29(27-15(16)2)21(3,4)12-22/h11,13H,8-10,14H2,1-7H3,(H,24,25,26)
InChIKeyQPJSQLNPKBOGMD-UHFFFAOYSA-N
XLogP4.04
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 140943584
2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 140943263
5-chloro-2-N-(1,3-dimethylpyrazol-4-yl)-4-N-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164740944
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 165385697
2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 135374636
2-[4-[(5-cyclopropyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 135374392
6-chloro-4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436040
4,6-dichloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridine-7-carbonitrile
CID 86725368
N-trimethylsilyl-6-trimethylsilyloxy-9-(2-trimethylsilyloxyethoxymethyl)purin-2-amine
CID 91754053
2-methyl-2-[3-methyl-4-[[7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 172561229
9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine
CID 163968087
9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine
CID 91233048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 140943254) is 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is CCOc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2c1ncn2COCC[Si](C)(C)C.
What is the InChIKey of 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is QPJSQLNPKBOGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O2Si/c1-8-31-19-17-18(28(13-23-17)14-30-9-10-32(5,6)7)25-20(26-19)24-16-11-29(27-15(16)2)21(3,4)12-22/h11,13H,8-10,14H2,1-7H3,(H,24,25,26).
What are the key properties of 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 456.63 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-ethoxy-9-(2-trimethylsilylethoxymethyl)purin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 140943254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).