tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate

C26H34N6O6S — CID 11467089

IUPACtert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate
SMILESCN(CCC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N6O6S/c1-26(2,3)38-25(34)30(4)13-12-22(33)31-14-10-19(11-15-31)37-24-21-16-29-32(23(21)27-17-28-24)18-6-8-20(9-7-18)39(5,35)36/h6-9,16-17,19H,10-15H2,1-5H3
InChIKeyIMKWWWGOFDQROE-UHFFFAOYSA-N
MW558.66 g/mol
LogP2.85
Rot. Bonds7

About tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 11467089) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID11467089
Molecular FormulaC26H34N6O6S
Molecular Weight558.66 g/mol
Exact Mass558.23
IUPAC Nametert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate
SMILESCN(CCC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N6O6S/c1-26(2,3)38-25(34)30(4)13-12-22(33)31-14-10-19(11-15-31)37-24-21-16-29-32(23(21)27-17-28-24)18-6-8-20(9-7-18)39(5,35)36/h6-9,16-17,19H,10-15H2,1-5H3
InChIKeyIMKWWWGOFDQROE-UHFFFAOYSA-N
XLogP2.85
TPSA136.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate (CID 11467089) is tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate is CN(CCC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is IMKWWWGOFDQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-26(2,3)38-25(34)30(4)13-12-22(33)31-14-10-19(11-15-31)37-24-21-16-29-32(23(21)27-17-28-24)18-6-8-20(9-7-18)39(5,35)36/h6-9,16-17,19H,10-15H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 558.66 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 11467089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).