tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C22H27N5O5S — CID 53257683

IUPACtert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-15(10-12-26)27-19-18(13-25-27)20(24-14-23-19)31-16-5-7-17(8-6-16)33(4,29)30/h5-8,13-15H,9-12H2,1-4H3
InChIKeyROTBIIANJMNEBW-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 53257683) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID53257683
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Nametert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-15(10-12-26)27-19-18(13-25-27)20(24-14-23-19)31-16-5-7-17(8-6-16)33(4,29)30/h5-8,13-15H,9-12H2,1-4H3
InChIKeyROTBIIANJMNEBW-UHFFFAOYSA-N
XLogP3.59
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 53257683) is tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ROTBIIANJMNEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-15(10-12-26)27-19-18(13-25-27)20(24-14-23-19)31-16-5-7-17(8-6-16)33(4,29)30/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53257683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).