tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C22H28N6O4S — CID 53257791

IUPACtert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIInChI=1S/C22H28N6O4S/c1-22(2,3)32-21(29)27-11-9-16(10-12-27)28-20-18(13-25-28)19(23-14-24-20)26-15-5-7-17(8-6-15)33(4,30)31/h5-8,13-14,16H,9-12H2,1-4H3,(H,23,24,26)
InChIKeyJZMJUBLXVIVHIQ-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 53257791) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID53257791
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Nametert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIInChI=1S/C22H28N6O4S/c1-22(2,3)32-21(29)27-11-9-16(10-12-27)28-20-18(13-25-28)19(23-14-24-20)26-15-5-7-17(8-6-15)33(4,30)31/h5-8,13-14,16H,9-12H2,1-4H3,(H,23,24,26)
InChIKeyJZMJUBLXVIVHIQ-UHFFFAOYSA-N
XLogP3.55
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 53257791) is tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is JZMJUBLXVIVHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-22(2,3)32-21(29)27-11-9-16(10-12-27)28-20-18(13-25-28)19(23-14-24-20)26-15-5-7-17(8-6-15)33(4,30)31/h5-8,13-14,16H,9-12H2,1-4H3,(H,23,24,26).
What are the key properties of tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53257791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).