tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C22H37N5O5SSi — CID 157023404

IUPACtert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H37N5O5SSi/c1-22(2,3)32-21(29)27-14-16-17(15-27)23-19(33(4)30)24-18(16)25-8-10-26(11-9-25)20(28)31-12-13-34(5,6)7/h8-15H2,1-7H3
InChIKeyFPOMLSQRQNXLDQ-UHFFFAOYSA-N
MW511.72 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 157023404) has the molecular formula C22H37N5O5SSi and a molecular weight of 511.72 g/mol. Its IUPAC name is tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID157023404
Molecular FormulaC22H37N5O5SSi
Molecular Weight511.72 g/mol
Exact Mass511.23
IUPAC Nametert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H37N5O5SSi/c1-22(2,3)32-21(29)27-14-16-17(15-27)23-19(33(4)30)24-18(16)25-8-10-26(11-9-25)20(28)31-12-13-34(5,6)7/h8-15H2,1-7H3
InChIKeyFPOMLSQRQNXLDQ-UHFFFAOYSA-N
XLogP3.06
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.72
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methylsulfonyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175897162
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 4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 157023469
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 2-hydrazinyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 155343000
tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
CID 176911029
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
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-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 157023404) is tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CS(=O)c1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is FPOMLSQRQNXLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5SSi/c1-22(2,3)32-21(29)27-14-16-17(15-27)23-19(33(4)30)24-18(16)25-8-10-26(11-9-25)20(28)31-12-13-34(5,6)7/h8-15H2,1-7H3.
What are the key properties of tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 511.72 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 157023404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).