tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate

C21H26FN7O4S — CID 25052772

IUPACtert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C21H26FN7O4S/c1-21(2,3)33-20(30)28-9-7-13(8-10-28)29-19-17(26-27-29)18(23-12-24-19)25-16-6-5-14(11-15(16)22)34(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,23,24,25)
InChIKeySCIOWJWEEDMNRR-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate (PubChem CID 25052772) has the molecular formula C21H26FN7O4S and a molecular weight of 491.55 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate
PubChem CID25052772
Molecular FormulaC21H26FN7O4S
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Nametert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C21H26FN7O4S/c1-21(2,3)33-20(30)28-9-7-13(8-10-28)29-19-17(26-27-29)18(23-12-24-19)25-16-6-5-14(11-15(16)22)34(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,23,24,25)
InChIKeySCIOWJWEEDMNRR-UHFFFAOYSA-N
XLogP3.08
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[1-(2-Fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 53630410
tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)piperidine-1-carboxylate
CID 11751802
tert-butyl 4-((methyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate
CID 53630395
tert-butyl 4-((1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)methyl)piperidine-1-carboxylate
CID 53630396
tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate
CID 53630398
isopropyl 4-((ethyl(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate
CID 54585040
4-[4-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57544434
4-{4-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-pyrazol-1-yl}-piperidin-1-carboxylic acid tert-butyl ester
CID 67481384
tert-butyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54581118
tert-butyl 4-((1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54586987
N-(2-fluoro-4-methylsulfonylphenyl)-3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-d]pyrimidin-7-amine
CID 137647821
tert-butyl (1R,5S)-3-[[4-(4-methylsulfonylanilino)pyrimido[5,4-d]pyrimidin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145983474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate (CID 25052772) is tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The InChIKey is SCIOWJWEEDMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O4S/c1-21(2,3)33-20(30)28-9-7-13(8-10-28)29-19-17(26-27-29)18(23-12-24-19)25-16-6-5-14(11-15(16)22)34(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25052772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).