benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C25H25FN6O4S — CID 25122524

IUPACbenzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H25FN6O4S/c1-37(34,35)19-7-8-22(21(26)13-19)30-23-20-14-29-32(24(20)28-16-27-23)18-9-11-31(12-10-18)25(33)36-15-17-5-3-2-4-6-17/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,27,28,30)
InChIKeyXSSABPVFJUGVCH-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.09
Rot. Bonds6

About benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 25122524) has the molecular formula C25H25FN6O4S and a molecular weight of 524.58 g/mol. Its IUPAC name is benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID25122524
Molecular FormulaC25H25FN6O4S
Molecular Weight524.58 g/mol
Exact Mass524.16
IUPAC Namebenzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H25FN6O4S/c1-37(34,35)19-7-8-22(21(26)13-19)30-23-20-14-29-32(24(20)28-16-27-23)18-9-11-31(12-10-18)25(33)36-15-17-5-3-2-4-6-17/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,27,28,30)
InChIKeyXSSABPVFJUGVCH-UHFFFAOYSA-N
XLogP4.09
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 25122524) is benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1.
What is the InChIKey of benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XSSABPVFJUGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-37(34,35)19-7-8-22(21(26)13-19)30-23-20-14-29-32(24(20)28-16-27-23)18-9-11-31(12-10-18)25(33)36-15-17-5-3-2-4-6-17/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,27,28,30).
What are the key properties of benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25122524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).