2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

C17H29N5O2SSi — CID 157023469

IUPAC2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CNC2
InChIInChI=1S/C17H29N5O2SSi/c1-25-16-19-14-12-18-11-13(14)15(20-16)21-5-7-22(8-6-21)17(23)24-9-10-26(2,3)4/h18H,5-12H2,1-4H3
InChIKeyNVERFMROKPYNRM-UHFFFAOYSA-N
MW395.61 g/mol
LogP2.40
Rot. Bonds5

About 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 157023469) has the molecular formula C17H29N5O2SSi and a molecular weight of 395.61 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID157023469
Molecular FormulaC17H29N5O2SSi
Molecular Weight395.61 g/mol
Exact Mass395.18
IUPAC Name2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CNC2
InChIInChI=1S/C17H29N5O2SSi/c1-25-16-19-14-12-18-11-13(14)15(20-16)21-5-7-22(8-6-21)17(23)24-9-10-26(2,3)4/h18H,5-12H2,1-4H3
InChIKeyNVERFMROKPYNRM-UHFFFAOYSA-N
XLogP2.40
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine
CID 117101498
4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 155124616
tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 157023404
tert-butyl 2-methylsulfonyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175897162
2-methylsulfanyl-4-piperazin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117102036
benzyl 4-[2-methylsulfanyl-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[2-methylsulfinyl-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162118170
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
2-trimethylsilylethyl 4-iodopiperidine-1-carboxylate
CID 22238408
2-trimethylsilylethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate
CID 162392840
2-trimethylsilylethyl 5-formyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 54392133
4-(azetidin-1-yl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;ethane
CID 177061372
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 157023469) is 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CNC2.
What is the InChIKey of 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is NVERFMROKPYNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2SSi/c1-25-16-19-14-12-18-11-13(14)15(20-16)21-5-7-22(8-6-21)17(23)24-9-10-26(2,3)4/h18H,5-12H2,1-4H3.
What are the key properties of 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 395.61 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 157023469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).