tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C18H24F3N5O4S — CID 157023383

IUPACtert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C18H24F3N5O4S/c1-17(2,3)30-16(28)25-7-5-24(6-8-25)13-11-9-26(14(27)18(19,20)21)10-12(11)22-15(23-13)31(4)29/h5-10H2,1-4H3
InChIKeyGNGVPEBGLDHZPG-UHFFFAOYSA-N
MW463.48 g/mol
LogP1.68
Rot. Bonds2

About tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 157023383) has the molecular formula C18H24F3N5O4S and a molecular weight of 463.48 g/mol. Its IUPAC name is tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID157023383
Molecular FormulaC18H24F3N5O4S
Molecular Weight463.48 g/mol
Exact Mass463.15
IUPAC Nametert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C18H24F3N5O4S/c1-17(2,3)30-16(28)25-7-5-24(6-8-25)13-11-9-26(14(27)18(19,20)21)10-12(11)22-15(23-13)31(4)29/h5-10H2,1-4H3
InChIKeyGNGVPEBGLDHZPG-UHFFFAOYSA-N
XLogP1.68
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 168954081
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 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 122462519
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
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-methylsulfanyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 157023490
2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 166746468
2-Chloro-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 166746469
Tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 171650527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 157023383) is tert-butyl 4-[2-methylsulfinyl-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 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CS(=O)c1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GNGVPEBGLDHZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O4S/c1-17(2,3)30-16(28)25-7-5-24(6-8-25)13-11-9-26(14(27)18(19,20)21)10-12(11)22-15(23-13)31(4)29/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 463.48 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 157023383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).