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

C22H37N5O4SSi — CID 157023490

IUPACtert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H37N5O4SSi/c1-22(2,3)31-21(29)27-14-16-17(15-27)23-19(32-4)24-18(16)25-8-10-26(11-9-25)20(28)30-12-13-33(5,6)7/h8-15H2,1-7H3
InChIKeyJKLIXXWNKMIQSO-UHFFFAOYSA-N
MW495.72 g/mol
LogP4.05
Rot. Bonds5

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

tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 157023490) has the molecular formula C22H37N5O4SSi and a molecular weight of 495.72 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID157023490
Molecular FormulaC22H37N5O4SSi
Molecular Weight495.72 g/mol
Exact Mass495.23
IUPAC Nametert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCC[Si](C)(C)C)CC3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H37N5O4SSi/c1-22(2,3)31-21(29)27-14-16-17(15-27)23-19(32-4)24-18(16)25-8-10-26(11-9-25)20(28)30-12-13-33(5,6)7/h8-15H2,1-7H3
InChIKeyJKLIXXWNKMIQSO-UHFFFAOYSA-N
XLogP4.05
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.72
LogP ≤ 54.05
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 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023383
Tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023390
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023393
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023504
Tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 156843669
Tert-butyl 2-chloro-4-morpholino-5H-pyrrolo[3,4-D]pyrimidine-6(7H)-carboxylate
CID 71540665
(S)-tert-butyl 2-chloro-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 86663148
(R)-tert-butyl 2-chloro-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 86663173
Tert-butyl 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 87108148
Tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344857
acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine
CID 156843180
Tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 157023404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 157023490) is tert-butyl 2-methylsulfanyl-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-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CSc1nc2c(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-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JKLIXXWNKMIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4SSi/c1-22(2,3)31-21(29)27-14-16-17(15-27)23-19(32-4)24-18(16)25-8-10-26(11-9-25)20(28)30-12-13-33(5,6)7/h8-15H2,1-7H3.
What are the key properties of tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 495.72 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 157023490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).