tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate

C22H29N7O4S — CID 58664101

IUPACtert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CCC(Nc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H29N7O4S/c1-22(2,3)33-21(30)27-28-11-9-15(10-12-28)26-19-18-13-25-29(20(18)24-14-23-19)16-5-7-17(8-6-16)34(4,31)32/h5-8,13-15H,9-12H2,1-4H3,(H,27,30)(H,23,24,26)
InChIKeyUIUFMNFSUBZKFP-UHFFFAOYSA-N
MW487.59 g/mol
LogP2.54
Rot. Bonds5

About tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate

tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate (PubChem CID 58664101) has the molecular formula C22H29N7O4S and a molecular weight of 487.59 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate
PubChem CID58664101
Molecular FormulaC22H29N7O4S
Molecular Weight487.59 g/mol
Exact Mass487.20
IUPAC Nametert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CCC(Nc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H29N7O4S/c1-22(2,3)33-21(30)27-28-11-9-15(10-12-28)26-19-18-13-25-29(20(18)24-14-23-19)16-5-7-17(8-6-16)34(4,31)32/h5-8,13-15H,9-12H2,1-4H3,(H,27,30)(H,23,24,26)
InChIKeyUIUFMNFSUBZKFP-UHFFFAOYSA-N
XLogP2.54
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate (CID 58664101) is tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate is CC(C)(C)OC(=O)NN1CCC(Nc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate?
The InChIKey is UIUFMNFSUBZKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4S/c1-22(2,3)33-21(30)27-28-11-9-15(10-12-28)26-19-18-13-25-29(20(18)24-14-23-19)16-5-7-17(8-6-16)34(4,31)32/h5-8,13-15H,9-12H2,1-4H3,(H,27,30)(H,23,24,26).
What are the key properties of tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate?
tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate has a molecular weight of 487.59 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate is sourced from PubChem (CID 58664101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).