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

C23H29N5O4S — CID 54586987

IUPACtert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-11-9-16(10-12-27)13-20-19-14-26-28(21(19)25-15-24-20)17-5-7-18(8-6-17)33(4,30)31/h5-8,14-16H,9-13H2,1-4H3
InChIKeyLHOCQFBRTUAECJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.41
Rot. Bonds4

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

tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 54586987) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID54586987
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Nametert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-11-9-16(10-12-27)13-20-19-14-26-28(21(19)25-15-24-20)17-5-7-18(8-6-17)33(4,30)31/h5-8,14-16H,9-13H2,1-4H3
InChIKeyLHOCQFBRTUAECJ-UHFFFAOYSA-N
XLogP3.41
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 54586987) is tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LHOCQFBRTUAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-11-9-16(10-12-27)13-20-19-14-26-28(21(19)25-15-24-20)17-5-7-18(8-6-17)33(4,30)31/h5-8,14-16H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54586987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).