tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate

C21H26N6O5S — CID 11465648

IUPACtert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2nnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H26N6O5S/c1-21(2,3)32-20(28)26-11-9-15(10-12-26)31-19-17-18(22-13-23-19)27(25-24-17)14-5-7-16(8-6-14)33(4,29)30/h5-8,13,15H,9-12H2,1-4H3
InChIKeyRNXQXVJILIUHTG-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate (PubChem CID 11465648) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate
PubChem CID11465648
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Nametert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2nnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H26N6O5S/c1-21(2,3)32-20(28)26-11-9-15(10-12-26)31-19-17-18(22-13-23-19)27(25-24-17)14-5-7-16(8-6-14)33(4,29)30/h5-8,13,15H,9-12H2,1-4H3
InChIKeyRNXQXVJILIUHTG-UHFFFAOYSA-N
XLogP2.39
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Apd-668
CID 11705608
4-[1-(2-Fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 53630394
tert-butyl 4-(9-(2-fluoro-4-(methylsulfonyl)phenyl)-8-oxo-8,9-dihydro-7H-purin-6-yloxy)piperidine-1-carboxylate
CID 54582152
4-[1-(4-Methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 11282871
tert-butyl 4-(3-methyl-1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11190983
isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11224944
isobutyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11271424
tert-butyl 4-(3,6-dimethyl-1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11283457
tetrahydrofuran-3-yl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 21897616
4-[1-(4-Methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid 2,2-dimethyl-propyl ester
CID 21897675
isopropyl 4-(6,7-dihydro-7-(4-(methylsulfonyl)phenyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 24897242
4-[1-(4-Methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid ethyl ester
CID 53630415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate (CID 11465648) is tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2nnn3-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?
The InChIKey is RNXQXVJILIUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-21(2,3)32-20(28)26-11-9-15(10-12-26)31-19-17-18(22-13-23-19)27(25-24-17)14-5-7-16(8-6-14)33(4,29)30/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11465648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).