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

C20H25F3N6O3S — CID 157023393

IUPACtert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C20H25F3N6O3S/c1-19(2,3)32-18(31)29-8-7-27(9-12(29)5-6-24)15-13-10-28(16(30)20(21,22)23)11-14(13)25-17(26-15)33-4/h12H,5,7-11H2,1-4H3/t12-/m0/s1
InChIKeyOBXQDKQFHIFJPG-LBPRGKRZSA-N
MW486.52 g/mol
LogP2.94
Rot. Bonds3

About 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

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 (PubChem CID 157023393) has the molecular formula C20H25F3N6O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID157023393
Molecular FormulaC20H25F3N6O3S
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Nametert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C20H25F3N6O3S/c1-19(2,3)32-18(31)29-8-7-27(9-12(29)5-6-24)15-13-10-28(16(30)20(21,22)23)11-14(13)25-17(26-15)33-4/h12H,5,7-11H2,1-4H3/t12-/m0/s1
InChIKeyOBXQDKQFHIFJPG-LBPRGKRZSA-N
XLogP2.94
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 157023382
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-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
acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine
CID 156843668
Acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine
CID 156843823
Tert-butyl 2-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 157023490
tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162467081
(2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 166746427
Tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 177163213
Tert-butyl 4-[5,6-dimethyl-2-(methylsulfanyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 154830998

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 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?
The InChIKey is OBXQDKQFHIFJPG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25F3N6O3S/c1-19(2,3)32-18(31)29-8-7-27(9-12(29)5-6-24)15-13-10-28(16(30)20(21,22)23)11-14(13)25-17(26-15)33-4/h12H,5,7-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.52 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157023393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).